(3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone

C211H278Cl6F5N5O22 — CID 157443260

IUPAC(3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
SMILESCC(C)c1cc(C(=O)NCCN(C)C)ccc1Cl.CC(C)c1cc(C(=O)O)ccc1F.CC(C)c1cc(CCO)ccc1Cl.CC(C)c1cc(CO)ccc1F.CC(C)c1ccc(Cl)cc1Cl.CC(C)c1ccc(F)cc1F.CC(C)c1cccc(C(=O)N2CCCC2)c1.CC(C)c1cccc(OCC(=O)O)c1.CC(C)c1cccc(OCC(=O)OC(C)(C)C)c1.CC(C)c1cccc(OCc2ccccc2)c1.CC(C)c1ccccc1F.CCN1CCN(C(=O)c2cccc(C(C)(C)C)c2)CC1.CCOC(=O)c1cccc(Cl)c1C(C)C.Cc1c(C(=O)O)cccc1C(C)C.Cc1c(CO)cccc1C(C)C.Cc1ccc(C(=O)O)cc1C(C)C.Cc1ccc(CO)cc1C(C)C.Cc1cccc(Cl)c1C(C)C
InChIInChI=1S/C17H26N2O.C16H18O.C15H22O3.C14H21ClN2O.C14H19NO.C12H15ClO2.C11H15ClO.C11H14O3.2C11H14O2.2C11H16O.C10H13Cl.C10H11FO2.C10H13FO.C9H10Cl2.C9H10F2.C9H11F/c1-5-18-9-11-19(12-10-18)16(20)14-7-6-8-15(13-14)17(2,3)4;1-13(2)15-9-6-10-16(11-15)17-12-14-7-4-3-5-8-14;1-11(2)12-7-6-8-13(9-12)17-10-14(16)18-15(3,4)5;1-10(2)12-9-11(5-6-13(12)15)14(18)16-7-8-17(3)4;1-11(2)12-6-5-7-13(10-12)14(16)15-8-3-4-9-15;1-4-15-12(14)9-6-5-7-10(13)11(9)8(2)3;1-8(2)10-7-9(5-6-13)3-4-11(10)12;1-8(2)9-4-3-5-10(6-9)14-7-11(12)13;1-7(2)10-6-9(11(12)13)5-4-8(10)3;1-7(2)9-5-4-6-10(8(9)3)11(12)13;1-8(2)11-6-10(7-12)5-4-9(11)3;1-8(2)11-6-4-5-10(7-12)9(11)3;1-7(2)10-8(3)5-4-6-9(10)11;1-6(2)8-5-7(10(12)13)3-4-9(8)11;1-7(2)9-5-8(6-12)3-4-10(9)11;2*1-6(2)8-4-3-7(10)5-9(8)11;1-7(2)8-5-3-4-6-9(8)10/h6-8,13H,5,9-12H2,1-4H3;3-11,13H,12H2,1-2H3;6-9,11H,10H2,1-5H3;5-6,9-10H,7-8H2,1-4H3,(H,16,18);5-7,10-11H,3-4,8-9H2,1-2H3;5-8H,4H2,1-3H3;3-4,7-8,13H,5-6H2,1-2H3;3-6,8H,7H2,1-2H3,(H,12,13);2*4-7H,1-3H3,(H,12,13);2*4-6,8,12H,7H2,1-3H3;4-7H,1-3H3;3-6H,1-2H3,(H,12,13);3-5,7,12H,6H2,1-2H3;2*3-6H,1-2H3;3-7H,1-2H3
InChIKeyBRXRZBBBMRUKCM-UHFFFAOYSA-N
MW3544.27 g/mol
LogP55.26
Rot. Bonds43

About (3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone

(3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 157443260) has the molecular formula C211H278Cl6F5N5O22 and a molecular weight of 3544.27 g/mol. Its IUPAC name is (3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID157443260
Molecular FormulaC211H278Cl6F5N5O22
Molecular Weight3544.27 g/mol
Exact Mass3538.88
IUPAC Name(3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
SMILESCC(C)c1cc(C(=O)NCCN(C)C)ccc1Cl.CC(C)c1cc(C(=O)O)ccc1F.CC(C)c1cc(CCO)ccc1Cl.CC(C)c1cc(CO)ccc1F.CC(C)c1ccc(Cl)cc1Cl.CC(C)c1ccc(F)cc1F.CC(C)c1cccc(C(=O)N2CCCC2)c1.CC(C)c1cccc(OCC(=O)O)c1.CC(C)c1cccc(OCC(=O)OC(C)(C)C)c1.CC(C)c1cccc(OCc2ccccc2)c1.CC(C)c1ccccc1F.CCN1CCN(C(=O)c2cccc(C(C)(C)C)c2)CC1.CCOC(=O)c1cccc(Cl)c1C(C)C.Cc1c(C(=O)O)cccc1C(C)C.Cc1c(CO)cccc1C(C)C.Cc1ccc(C(=O)O)cc1C(C)C.Cc1ccc(CO)cc1C(C)C.Cc1cccc(Cl)c1C(C)C
InChIInChI=1S/C17H26N2O.C16H18O.C15H22O3.C14H21ClN2O.C14H19NO.C12H15ClO2.C11H15ClO.C11H14O3.2C11H14O2.2C11H16O.C10H13Cl.C10H11FO2.C10H13FO.C9H10Cl2.C9H10F2.C9H11F/c1-5-18-9-11-19(12-10-18)16(20)14-7-6-8-15(13-14)17(2,3)4;1-13(2)15-9-6-10-16(11-15)17-12-14-7-4-3-5-8-14;1-11(2)12-7-6-8-13(9-12)17-10-14(16)18-15(3,4)5;1-10(2)12-9-11(5-6-13(12)15)14(18)16-7-8-17(3)4;1-11(2)12-6-5-7-13(10-12)14(16)15-8-3-4-9-15;1-4-15-12(14)9-6-5-7-10(13)11(9)8(2)3;1-8(2)10-7-9(5-6-13)3-4-11(10)12;1-8(2)9-4-3-5-10(6-9)14-7-11(12)13;1-7(2)10-6-9(11(12)13)5-4-8(10)3;1-7(2)9-5-4-6-10(8(9)3)11(12)13;1-8(2)11-6-10(7-12)5-4-9(11)3;1-8(2)11-6-4-5-10(7-12)9(11)3;1-7(2)10-8(3)5-4-6-9(10)11;1-6(2)8-5-7(10(12)13)3-4-9(8)11;1-7(2)9-5-8(6-12)3-4-10(9)11;2*1-6(2)8-4-3-7(10)5-9(8)11;1-7(2)8-5-3-4-6-9(8)10/h6-8,13H,5,9-12H2,1-4H3;3-11,13H,12H2,1-2H3;6-9,11H,10H2,1-5H3;5-6,9-10H,7-8H2,1-4H3,(H,16,18);5-7,10-11H,3-4,8-9H2,1-2H3;5-8H,4H2,1-3H3;3-4,7-8,13H,5-6H2,1-2H3;3-6,8H,7H2,1-2H3,(H,12,13);2*4-7H,1-3H3,(H,12,13);2*4-6,8,12H,7H2,1-3H3;4-7H,1-3H3;3-6H,1-2H3,(H,12,13);3-5,7,12H,6H2,1-2H3;2*3-6H,1-2H3;3-7H,1-2H3
InChIKeyBRXRZBBBMRUKCM-UHFFFAOYSA-N
XLogP55.26
TPSA386.61 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds43
Heavy Atoms249
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003544.27
LogP ≤ 555.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze (3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-4-methoxy-1-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;2,4-dimethoxy-1-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;N,N-dimethyl-1-(4-propan-2-ylphenyl)methanamine;1-ethyl-3-propan-2-ylbenzene;fluoromethane;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;4-fluoro-2-methyl-1-propan-2-ylbenzene;methane;tris(1-methoxy-2-methyl-4-propan-2-ylbenzene);4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methoxy-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);(2-methyl-4-propan-2-ylphenyl)methanol;3-propan-2-ylbenzoic acid;2-(3-propan-2-ylphenyl)ethanol
CID 159270349
tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one
CID 159399983
(4-ethyl-1,4-diazepan-1-yl)-[4-(phenoxymethyl)phenyl]methanone
CID 134813184
tert-butylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dimethoxy-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one
CID 160807971
[4-[(4-chloro-3-methylphenoxy)methyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327432
methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772161
methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 92772164
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 9415526
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-3-phenylmethoxybenzamide
CID 112804050
[4-(2-hydroxyethyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 71944477
3-chloro-N,N-dimethylbenzamide;1-chloro-4-ethoxy-2-methylbenzene;4-chloro-1-ethoxy-2-methylbenzene;1-chloro-2-methoxybenzene;4-chloro-1-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;4-chloro-2-methyl-1-propan-2-yloxybenzene;1-chloro-2-methylsulfanylbenzene;(4-chlorophenyl)methanol;1-chloro-2-propan-2-yloxybenzene;1-chloro-3-propan-2-yloxybenzene;1-chloro-4-propan-2-yloxybenzene;1,2-dichlorobenzene;1,3-dichloro-2-methoxybenzene;1,4-dichloro-2-methoxybenzene;2,4-dichloro-1-methylbenzene;N,N-dimethylbenzenesulfonamide;N-ethyl-2-fluoro-N-methylbenzamide;2-fluoro-N-methylbenzamide;1-phenylmethoxy-4-(trifluoromethyl)benzene
CID 158758738
[3-[(2,4-difluorophenoxy)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327246

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone (CID 157443260) is (3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone is CC(C)c1cc(C(=O)NCCN(C)C)ccc1Cl.CC(C)c1cc(C(=O)O)ccc1F.CC(C)c1cc(CCO)ccc1Cl.CC(C)c1cc(CO)ccc1F.CC(C)c1ccc(Cl)cc1Cl.CC(C)c1ccc(F)cc1F.CC(C)c1cccc(C(=O)N2CCCC2)c1.CC(C)c1cccc(OCC(=O)O)c1.CC(C)c1cccc(OCC(=O)OC(C)(C)C)c1.CC(C)c1cccc(OCc2ccccc2)c1.CC(C)c1ccccc1F.CCN1CCN(C(=O)c2cccc(C(C)(C)C)c2)CC1.CCOC(=O)c1cccc(Cl)c1C(C)C.Cc1c(C(=O)O)cccc1C(C)C.Cc1c(CO)cccc1C(C)C.Cc1ccc(C(=O)O)cc1C(C)C.Cc1ccc(CO)cc1C(C)C.Cc1cccc(Cl)c1C(C)C.
What is the InChIKey of (3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is BRXRZBBBMRUKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.C16H18O.C15H22O3.C14H21ClN2O.C14H19NO.C12H15ClO2.C11H15ClO.C11H14O3.2C11H14O2.2C11H16O.C10H13Cl.C10H11FO2.C10H13FO.C9H10Cl2.C9H10F2.C9H11F/c1-5-18-9-11-19(12-10-18)16(20)14-7-6-8-15(13-14)17(2,3)4;1-13(2)15-9-6-10-16(11-15)17-12-14-7-4-3-5-8-14;1-11(2)12-7-6-8-13(9-12)17-10-14(16)18-15(3,4)5;1-10(2)12-9-11(5-6-13(12)15)14(18)16-7-8-17(3)4;1-11(2)12-6-5-7-13(10-12)14(16)15-8-3-4-9-15;1-4-15-12(14)9-6-5-7-10(13)11(9)8(2)3;1-8(2)10-7-9(5-6-13)3-4-11(10)12;1-8(2)9-4-3-5-10(6-9)14-7-11(12)13;1-7(2)10-6-9(11(12)13)5-4-8(10)3;1-7(2)9-5-4-6-10(8(9)3)11(12)13;1-8(2)11-6-10(7-12)5-4-9(11)3;1-8(2)11-6-4-5-10(7-12)9(11)3;1-7(2)10-8(3)5-4-6-9(10)11;1-6(2)8-5-7(10(12)13)3-4-9(8)11;1-7(2)9-5-8(6-12)3-4-10(9)11;2*1-6(2)8-4-3-7(10)5-9(8)11;1-7(2)8-5-3-4-6-9(8)10/h6-8,13H,5,9-12H2,1-4H3;3-11,13H,12H2,1-2H3;6-9,11H,10H2,1-5H3;5-6,9-10H,7-8H2,1-4H3,(H,16,18);5-7,10-11H,3-4,8-9H2,1-2H3;5-8H,4H2,1-3H3;3-4,7-8,13H,5-6H2,1-2H3;3-6,8H,7H2,1-2H3,(H,12,13);2*4-7H,1-3H3,(H,12,13);2*4-6,8,12H,7H2,1-3H3;4-7H,1-3H3;3-6H,1-2H3,(H,12,13);3-5,7,12H,6H2,1-2H3;2*3-6H,1-2H3;3-7H,1-2H3.
What are the key properties of (3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone?
(3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 3544.27 g/mol, XLogP of 55.26, 43 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylphenyl)-(4-ethylpiperazin-1-yl)methanone;tert-butyl 2-(3-propan-2-ylphenoxy)acetate;4-chloro-N-[2-(dimethylamino)ethyl]-3-propan-2-ylbenzamide;1-chloro-3-methyl-2-propan-2-ylbenzene;2-(4-chloro-3-propan-2-ylphenyl)ethanol;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethyl 3-chloro-2-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;4-fluoro-3-propan-2-ylbenzoic acid;(4-fluoro-3-propan-2-ylphenyl)methanol;2-methyl-3-propan-2-ylbenzoic acid;4-methyl-3-propan-2-ylbenzoic acid;(2-methyl-3-propan-2-ylphenyl)methanol;(4-methyl-3-propan-2-ylphenyl)methanol;1-phenylmethoxy-3-propan-2-ylbenzene;2-(3-propan-2-ylphenoxy)acetic acid;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 157443260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).