N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine

C95H113Cl3N14O3 — CID 157492138

IUPACN-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine
SMILESC=C(C)c1cc2cc(Cl)ccc2[nH]1.CC.CC(c1ccccc1)c1ccc(Cl)cc1.CN(Cc1ccccc1)c1ccccn1.COC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.COc1cccc(CN2CCCCC2)c1.Cc1[nH]cnc1CCN.Cc1cnc[nH]1.NCCc1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C21H21ClN2O2.C14H13Cl.C13H14N2.C13H19NO.C11H10ClN.C11H13N3.C6H11N3.C4H6N2.C2H6/c1-26-21(25)24-11-8-14(9-12-24)19-18-7-6-17(22)13-16(18)5-4-15-3-2-10-23-20(15)19;1-11(12-5-3-2-4-6-12)13-7-9-14(15)10-8-13;1-15(13-9-5-6-10-14-13)11-12-7-3-2-4-8-12;1-15-13-7-5-6-12(10-13)11-14-8-3-2-4-9-14;1-7(2)11-6-8-5-9(12)3-4-10(8)13-11;12-7-6-10-8-13-11(14-10)9-4-2-1-3-5-9;1-5-6(2-3-7)9-4-8-5;1-4-2-5-3-6-4;1-2/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3;2-11H,1H3;2-10H,11H2,1H3;5-7,10H,2-4,8-9,11H2,1H3;3-6,13H,1H2,2H3;1-5,8H,6-7,12H2,(H,13,14);4H,2-3,7H2,1H3,(H,8,9);2-3H,1H3,(H,5,6);1-2H3
InChIKeyBXKDBSCVCYWSGH-UHFFFAOYSA-N
MW1605.40 g/mol
LogP21.78
Rot. Bonds14

About N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine

N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine (PubChem CID 157492138) has the molecular formula C95H113Cl3N14O3 and a molecular weight of 1605.40 g/mol. Its IUPAC name is N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine
PubChem CID157492138
Molecular FormulaC95H113Cl3N14O3
Molecular Weight1605.40 g/mol
Exact Mass1602.82
IUPAC NameN-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine
SMILESC=C(C)c1cc2cc(Cl)ccc2[nH]1.CC.CC(c1ccccc1)c1ccc(Cl)cc1.CN(Cc1ccccc1)c1ccccn1.COC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.COc1cccc(CN2CCCCC2)c1.Cc1[nH]cnc1CCN.Cc1cnc[nH]1.NCCc1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C21H21ClN2O2.C14H13Cl.C13H14N2.C13H19NO.C11H10ClN.C11H13N3.C6H11N3.C4H6N2.C2H6/c1-26-21(25)24-11-8-14(9-12-24)19-18-7-6-17(22)13-16(18)5-4-15-3-2-10-23-20(15)19;1-11(12-5-3-2-4-6-12)13-7-9-14(15)10-8-13;1-15(13-9-5-6-10-14-13)11-12-7-3-2-4-8-12;1-15-13-7-5-6-12(10-13)11-14-8-3-2-4-9-14;1-7(2)11-6-8-5-9(12)3-4-10(8)13-11;12-7-6-10-8-13-11(14-10)9-4-2-1-3-5-9;1-5-6(2-3-7)9-4-8-5;1-4-2-5-3-6-4;1-2/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3;2-11H,1H3;2-10H,11H2,1H3;5-7,10H,2-4,8-9,11H2,1H3;3-6,13H,1H2,2H3;1-5,8H,6-7,12H2,(H,13,14);4H,2-3,7H2,1H3,(H,8,9);2-3H,1H3,(H,5,6);1-2H3
InChIKeyBXKDBSCVCYWSGH-UHFFFAOYSA-N
XLogP21.78
TPSA224.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001605.40
LogP ≤ 521.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine with MolForge

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Related Compounds

(4-Fluorophenyl) 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 157101070
N-benzyl-N-methylpyridin-2-amine;1-(5-chloro-1H-indol-2-yl)ethanone;1-chloro-4-(1-phenylethyl)benzene;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine
CID 157163074
(4-Chlorophenyl) 6-methyl-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-6-methyl-2-pyrazin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;1-(4-methoxyphenyl)-6-methyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;6-methyl-1-(4-propan-2-ylphenyl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 157220253
N-[3-[6-[(2-chloro-6-methylphenyl)methyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide;N-[3-[6-[(5-chloro-2-methylphenyl)methyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide;N-[3-[6-[(2,6-dimethylphenyl)methyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide;N-[3-[6-[(3-methoxyphenyl)methyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
CID 157394283
CID 157418091
CID 157418091
[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone;[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone;[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
CID 157462005
bis(7-benzyl-4-chloro-2,5-dimethylpyrrolo[3,2-d]pyrimidine);7-benzyl-4-chloro-2-methyl-5H-cyclopenta[d]pyrimidine;1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline;7-benzyl-N-(4-methoxyphenyl)-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-amine;7-benzyl-N-(4-methoxyphenyl)-N,2,5-trimethylpyrrolo[3,2-d]pyrimidin-4-amine;4-methoxyaniline;4-methoxy-N-methylaniline
CID 157492631
But-2-ynyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-[4-(2-methylprop-2-enoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 157723273
3-(3-Chlorophenyl)-1-phenylimidazo[1,5-a]pyridine;1-(3-methoxyphenyl)-3-(4-methylphenyl)imidazo[1,5-a]pyridine;1-methyl-3,7-diphenylimidazo[1,5-a]pyridine;1,3,5,7-tetraphenylimidazo[1,5-a]pyridine
CID 157847533
(4-Fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 157872576
(4-Fluorophenyl) 6-chloro-1-[4-(4-imidazol-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(3-imidazol-1-ylpropylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-fluorophenyl) 6-chloro-1-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 158083961
2-Methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(6-piperidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 158193975

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine?
The IUPAC name of N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine (CID 157492138) is N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine?
The canonical SMILES for N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine is C=C(C)c1cc2cc(Cl)ccc2[nH]1.CC.CC(c1ccccc1)c1ccc(Cl)cc1.CN(Cc1ccccc1)c1ccccn1.COC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.COc1cccc(CN2CCCCC2)c1.Cc1[nH]cnc1CCN.Cc1cnc[nH]1.NCCc1cnc(-c2ccccc2)[nH]1.
What is the InChIKey of N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine?
The InChIKey is BXKDBSCVCYWSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2.C14H13Cl.C13H14N2.C13H19NO.C11H10ClN.C11H13N3.C6H11N3.C4H6N2.C2H6/c1-26-21(25)24-11-8-14(9-12-24)19-18-7-6-17(22)13-16(18)5-4-15-3-2-10-23-20(15)19;1-11(12-5-3-2-4-6-12)13-7-9-14(15)10-8-13;1-15(13-9-5-6-10-14-13)11-12-7-3-2-4-8-12;1-15-13-7-5-6-12(10-13)11-14-8-3-2-4-9-14;1-7(2)11-6-8-5-9(12)3-4-10(8)13-11;12-7-6-10-8-13-11(14-10)9-4-2-1-3-5-9;1-5-6(2-3-7)9-4-8-5;1-4-2-5-3-6-4;1-2/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3;2-11H,1H3;2-10H,11H2,1H3;5-7,10H,2-4,8-9,11H2,1H3;3-6,13H,1H2,2H3;1-5,8H,6-7,12H2,(H,13,14);4H,2-3,7H2,1H3,(H,8,9);2-3H,1H3,(H,5,6);1-2H3.
What are the key properties of N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine?
N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine has a molecular weight of 1605.40 g/mol, XLogP of 21.78, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methylpyridin-2-amine;1-chloro-4-(1-phenylethyl)benzene;5-chloro-2-prop-1-en-2-yl-1H-indole;ethane;1-[(3-methoxyphenyl)methyl]piperidine;methyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;5-methyl-1H-imidazole;2-(5-methyl-1H-imidazol-4-yl)ethanamine;2-(2-phenyl-1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 157492138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).