4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide

C32H39N3O3 — CID 54292113

IUPAC4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide
SMILESCC1CCC(NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)c2ccc(CN)cc2)CC1C
InChIInChI=1S/C32H39N3O3/c1-22-8-15-28(18-23(22)2)34-32(37)30(35-31(36)27-13-9-25(20-33)10-14-27)19-24-11-16-29(17-12-24)38-21-26-6-4-3-5-7-26/h3-7,9-14,16-17,22-23,28,30H,8,15,18-21,33H2,1-2H3,(H,34,37)(H,35,36)/t22?,23?,28?,30-/m0/s1
InChIKeyRYFPAMLBHYDSFM-XMGOOLLBSA-N
MW513.68 g/mol
LogP5.01
Rot. Bonds10

About 4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide

4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide (PubChem CID 54292113) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide
PubChem CID54292113
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide
SMILESCC1CCC(NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)c2ccc(CN)cc2)CC1C
InChIInChI=1S/C32H39N3O3/c1-22-8-15-28(18-23(22)2)34-32(37)30(35-31(36)27-13-9-25(20-33)10-14-27)19-24-11-16-29(17-12-24)38-21-26-6-4-3-5-7-26/h3-7,9-14,16-17,22-23,28,30H,8,15,18-21,33H2,1-2H3,(H,34,37)(H,35,36)/t22?,23?,28?,30-/m0/s1
InChIKeyRYFPAMLBHYDSFM-XMGOOLLBSA-N
XLogP5.01
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(3,4-dimethylcyclohexyl)benzamide
CID 64740085
4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 18637480
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
(2R)-2-amino-N-(3,4-dimethylcyclohexyl)-3-phenylpropanamide
CID 64741348
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
N-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 126009171
2-[[4-[2-[tert-butyl(cyclohexyl)amino]-2-oxoethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 66912908
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
[1-[2-[4-[(4-chlorophenoxy)methyl]benzoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 24637062
N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
CID 68540879
N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 71902056

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide (CID 54292113) is 4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide is CC1CCC(NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)c2ccc(CN)cc2)CC1C.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide?
The InChIKey is RYFPAMLBHYDSFM-XMGOOLLBSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-22-8-15-28(18-23(22)2)34-32(37)30(35-31(36)27-13-9-25(20-33)10-14-27)19-24-11-16-29(17-12-24)38-21-26-6-4-3-5-7-26/h3-7,9-14,16-17,22-23,28,30H,8,15,18-21,33H2,1-2H3,(H,34,37)(H,35,36)/t22?,23?,28?,30-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide?
4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide has a molecular weight of 513.68 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide is sourced from PubChem (CID 54292113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).