3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine

C173H269N17O9S3 — CID 157457324

IUPAC3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine
SMILESCC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(C2CCNC2)c1.CC(C)(C)c1cccc(CN2CCNCC2)c1.CC(C)(C)c1cccc(N2CCNCC2)c1.CC(C)(C)c1cccc(S(N)(=O)=O)c1.CC(C)(C)c1ccccc1NS(C)(=O)=O.CC(C)(C)c1ccccc1S(N)(=O)=O.CN(C)CCOc1cccc(C(C)(C)C)c1.CN1CCC(c2cccc(C(C)(C)C)c2)C1.CN1CCCC1c1cccc(C(C)(C)C)c1.CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CN1CCN(c2cccc(C(C)(C)C)c2)CC1.CNCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H26N2.2C15H24N2.2C15H23N.C14H22N2.C14H23NO.C14H21N.C13H21NO.C11H17NO2S.C11H15NO.2C10H15NO2S/c1-16(2,3)15-7-5-6-14(12-15)13-18-10-8-17(4)9-11-18;1-15(2,3)13-6-5-7-14(12-13)17-10-8-16(4)9-11-17;1-15(2,3)14-6-4-5-13(11-14)12-17-9-7-16-8-10-17;1-15(2,3)13-8-5-7-12(11-13)14-9-6-10-16(14)4;1-15(2,3)14-7-5-6-12(10-14)13-8-9-16(4)11-13;1-14(2,3)12-5-4-6-13(11-12)16-9-7-15-8-10-16;1-14(2,3)12-7-6-8-13(11-12)16-10-9-15(4)5;1-14(2,3)13-6-4-5-11(9-13)12-7-8-15-10-12;1-13(2,3)11-6-5-7-12(10-11)15-9-8-14-4;1-11(2,3)9-7-5-6-8-10(9)12-15(4,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;1-10(2,3)8-6-4-5-7-9(8)14(11,12)13/h5-7,12H,8-11,13H2,1-4H3;5-7,12H,8-11H2,1-4H3;4-6,11,16H,7-10,12H2,1-3H3;5,7-8,11,14H,6,9-10H2,1-4H3;5-7,10,13H,8-9,11H2,1-4H3;4-6,11,15H,7-10H2,1-3H3;6-8,11H,9-10H2,1-5H3;4-6,9,12,15H,7-8,10H2,1-3H3;5-7,10,14H,8-9H2,1-4H3;5-8,12H,1-4H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3,(H2,11,12,13)
InChIKeyBTNBNQMYCVGCES-UHFFFAOYSA-N
MW2827.37 g/mol
LogP33.67
Rot. Bonds22

About 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine

3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine (PubChem CID 157457324) has the molecular formula C173H269N17O9S3 and a molecular weight of 2827.37 g/mol. Its IUPAC name is 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine
PubChem CID157457324
Molecular FormulaC173H269N17O9S3
Molecular Weight2827.37 g/mol
Exact Mass2825.03
IUPAC Name3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine
SMILESCC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(C2CCNC2)c1.CC(C)(C)c1cccc(CN2CCNCC2)c1.CC(C)(C)c1cccc(N2CCNCC2)c1.CC(C)(C)c1cccc(S(N)(=O)=O)c1.CC(C)(C)c1ccccc1NS(C)(=O)=O.CC(C)(C)c1ccccc1S(N)(=O)=O.CN(C)CCOc1cccc(C(C)(C)C)c1.CN1CCC(c2cccc(C(C)(C)C)c2)C1.CN1CCCC1c1cccc(C(C)(C)C)c1.CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CN1CCN(c2cccc(C(C)(C)C)c2)CC1.CNCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H26N2.2C15H24N2.2C15H23N.C14H22N2.C14H23NO.C14H21N.C13H21NO.C11H17NO2S.C11H15NO.2C10H15NO2S/c1-16(2,3)15-7-5-6-14(12-15)13-18-10-8-17(4)9-11-18;1-15(2,3)13-6-5-7-14(12-13)17-10-8-16(4)9-11-17;1-15(2,3)14-6-4-5-13(11-14)12-17-9-7-16-8-10-17;1-15(2,3)13-8-5-7-12(11-13)14-9-6-10-16(14)4;1-15(2,3)14-7-5-6-12(10-14)13-8-9-16(4)11-13;1-14(2,3)12-5-4-6-13(11-12)16-9-7-15-8-10-16;1-14(2,3)12-7-6-8-13(11-12)16-10-9-15(4)5;1-14(2,3)13-6-4-5-11(9-13)12-7-8-15-10-12;1-13(2,3)11-6-5-7-12(10-11)15-9-8-14-4;1-11(2,3)9-7-5-6-8-10(9)12-15(4,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;1-10(2,3)8-6-4-5-7-9(8)14(11,12)13/h5-7,12H,8-11,13H2,1-4H3;5-7,12H,8-11H2,1-4H3;4-6,11,16H,7-10,12H2,1-3H3;5,7-8,11,14H,6,9-10H2,1-4H3;5-7,10,13H,8-9,11H2,1-4H3;4-6,11,15H,7-10H2,1-3H3;6-8,11H,9-10H2,1-5H3;4-6,9,12,15H,7-8,10H2,1-3H3;5-7,10,14H,8-9H2,1-4H3;5-8,12H,1-4H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3,(H2,11,12,13)
InChIKeyBTNBNQMYCVGCES-UHFFFAOYSA-N
XLogP33.67
TPSA305.32 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002827.37
LogP ≤ 533.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxy-2-tert-butyl-4-fluorobenzene;4-tert-butylbenzenesulfonamide;2-[(3-tert-butyl-5-fluorophenoxy)methyl]-1-methylpyrrolidine;1-(3-tert-butyl-5-fluorophenyl)-2-cyclohexylethanone;N-(2-tert-butyl-6-fluorophenyl)-N,1-dimethylpyrrolidin-3-amine;3-tert-butyl-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)aniline;(3-tert-butylphenyl)methanol;[3-tert-butyl-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 157421155
1-[4-(3-tert-butylanilino)piperidin-1-yl]ethanone;3-(3-tert-butylphenoxy)pyrrolidine;4-(3-tert-butylphenyl)-N,N-dimethylbutanamide;4-[(3-tert-butylphenyl)methyl]-1-methylpiperidine;3-[(3-tert-butylphenyl)methyl]-1-methylpyrrolidine;4-[(3-tert-butylphenyl)methyl]-1-methylsulfonylpiperidine;3-[(3-tert-butylphenyl)methyl]-1-methylsulfonylpyrrolidine;1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidine
CID 159692755
3-tert-butylbenzamide;4-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(4-tert-butylphenyl)acetamide;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)propan-2-one
CID 157181882
2-tert-butyl-N,N-dimethylbenzenesulfonamide;2-(2-tert-butylphenoxy)-N,N-dimethylethanamine;4-[(3-tert-butylphenyl)methyl]oxane;1-(2-tert-butylphenyl)-4-methylpiperazine;3-(2-tert-butylphenyl)-1-methylpiperidine;1-(2-tert-butylphenyl)-4-methylsulfonylpiperazine;(3-tert-butylphenyl)-morpholin-4-ylmethanone;1-(2-tert-butylphenyl)piperazine;1-[4-(2-tert-butylphenyl)piperazin-1-yl]ethanone;4-(2-tert-butylphenyl)piperidine;1-(2-tert-butylphenyl)sulfonylpiperazine;1-(2-tert-butylphenyl)sulfonylpyrrolidine;1-(2-tert-butylphenyl)sulfonylpyrrolidin-3-ol
CID 157419369
3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one;3-(3-tert-butylphenyl)pyrrolidine
CID 157447527
3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine
CID 157653213
1-[4-(3-tert-butylanilino)piperidin-1-yl]ethanone;3-(3-tert-butylphenoxy)pyrrolidine;4-(3-tert-butylphenyl)-N,N-dimethylbutanamide;1-[(3-tert-butylphenyl)methyl]-4-(2-methoxyethyl)piperazine;[1-[(3-tert-butylphenyl)methyl]-4-methylpiperazin-2-yl]methanol;4-[(3-tert-butylphenyl)methyl]-1-methylpiperidine;3-[(3-tert-butylphenyl)methyl]-1-methylpyrrolidine;4-[(3-tert-butylphenyl)methyl]-1-methylsulfonylpiperidine;3-[(3-tert-butylphenyl)methyl]-1-methylsulfonylpyrrolidine;2-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanol;1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone;methane
CID 157659326
2-tert-butylbenzenesulfonamide;N-(3-tert-butyl-2-methylphenyl)-N-ethyloxan-4-amine;N-(3-tert-butyl-2-methylphenyl)oxan-4-amine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(3-tert-butylphenyl)-N-ethyloxan-4-amine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;2-(3-tert-butylphenyl)pyrrolidine;3-(3-tert-butylphenyl)pyrrolidine
CID 157873688
3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;1-tert-butyl-3-(methylsulfonylmethyl)benzene;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;1-(3-tert-butylphenyl)propan-2-one;3-(3-tert-butylphenyl)pyrrolidine
CID 158045937
1-tert-butyl-2-cyclohexylbenzene;2-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-N,N-dimethylbenzenesulfonamide;1-tert-butyl-2-ethylsulfonylbenzene;1-tert-butyl-3-methylsulfonylbenzene;2-(2-tert-butylphenoxy)-N,N-dimethylethanamine;1-(2-tert-butylphenyl)-4-methylpiperazine;3-(2-tert-butylphenyl)-1-methylpiperidine;1-(2-tert-butylphenyl)-4-methylsulfonylpiperazine;1-(2-tert-butylphenyl)piperazine;1-[4-(2-tert-butylphenyl)piperazin-1-yl]ethanone;bis(1-(2-tert-butylphenyl)piperidine);1-(2-tert-butylphenyl)propan-1-one;5-(2-tert-butylphenyl)-2H-pyrrole;1-(2-tert-butylphenyl)sulfonyl-3-methylpyrrolidine;1-(2-tert-butylphenyl)sulfonylpiperidine;1-(2-tert-butylphenyl)sulfonylpyrrolidine
CID 158215308
2-tert-butylbenzenesulfonamide;2-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-N,N-dimethylbenzenesulfonamide;1-tert-butyl-2-methylsulfonylbenzene;2-(2-tert-butylphenoxy)-N,N-dimethylethanamine;4-[(3-tert-butylphenyl)methyl]oxane;1-(2-tert-butylphenyl)-4-methylpiperazine;3-(2-tert-butylphenyl)-1-methylpiperidine;1-(2-tert-butylphenyl)-4-methylsulfonylpiperazine;1-[4-(2-tert-butylphenyl)piperazin-1-yl]ethanone;3-(2-tert-butylphenyl)piperidine;4-(2-tert-butylphenyl)piperidine;1-(2-tert-butylphenyl)propan-1-one;1-(2-tert-butylphenyl)sulfonylpiperazine;1-(2-tert-butylphenyl)sulfonylpyrrolidine;1-(2-tert-butylphenyl)sulfonylpyrrolidin-3-ol
CID 158370477
CID 159197243
CID 159197243

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine?
The IUPAC name of 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine (CID 157457324) is 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine.
What is the SMILES notation for 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine?
The canonical SMILES for 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine is CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(C2CCNC2)c1.CC(C)(C)c1cccc(CN2CCNCC2)c1.CC(C)(C)c1cccc(N2CCNCC2)c1.CC(C)(C)c1cccc(S(N)(=O)=O)c1.CC(C)(C)c1ccccc1NS(C)(=O)=O.CC(C)(C)c1ccccc1S(N)(=O)=O.CN(C)CCOc1cccc(C(C)(C)C)c1.CN1CCC(c2cccc(C(C)(C)C)c2)C1.CN1CCCC1c1cccc(C(C)(C)C)c1.CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CN1CCN(c2cccc(C(C)(C)C)c2)CC1.CNCCOc1cccc(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine?
The InChIKey is BTNBNQMYCVGCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2.2C15H24N2.2C15H23N.C14H22N2.C14H23NO.C14H21N.C13H21NO.C11H17NO2S.C11H15NO.2C10H15NO2S/c1-16(2,3)15-7-5-6-14(12-15)13-18-10-8-17(4)9-11-18;1-15(2,3)13-6-5-7-14(12-13)17-10-8-16(4)9-11-17;1-15(2,3)14-6-4-5-13(11-14)12-17-9-7-16-8-10-17;1-15(2,3)13-8-5-7-12(11-13)14-9-6-10-16(14)4;1-15(2,3)14-7-5-6-12(10-14)13-8-9-16(4)11-13;1-14(2,3)12-5-4-6-13(11-12)16-9-7-15-8-10-16;1-14(2,3)12-7-6-8-13(11-12)16-10-9-15(4)5;1-14(2,3)13-6-4-5-11(9-13)12-7-8-15-10-12;1-13(2,3)11-6-5-7-12(10-11)15-9-8-14-4;1-11(2,3)9-7-5-6-8-10(9)12-15(4,13)14;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;1-10(2,3)8-6-4-5-7-9(8)14(11,12)13/h5-7,12H,8-11,13H2,1-4H3;5-7,12H,8-11H2,1-4H3;4-6,11,16H,7-10,12H2,1-3H3;5,7-8,11,14H,6,9-10H2,1-4H3;5-7,10,13H,8-9,11H2,1-4H3;4-6,11,15H,7-10H2,1-3H3;6-8,11H,9-10H2,1-5H3;4-6,9,12,15H,7-8,10H2,1-3H3;5-7,10,14H,8-9H2,1-4H3;5-8,12H,1-4H3;4-7H,1-3H3,(H2,12,13);2*4-7H,1-3H3,(H2,11,12,13).
What are the key properties of 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine?
3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine has a molecular weight of 2827.37 g/mol, XLogP of 33.67, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzamide;2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(2-tert-butylphenyl)methanesulfonamide;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;3-(3-tert-butylphenyl)pyrrolidine is sourced from PubChem (CID 157457324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).