4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride

C31H44ClN3O3 — CID 18637480

IUPAC4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
SMILESCC1CCC(NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCC(CN)CC2)CC1.Cl
InChIInChI=1S/C31H43N3O3.ClH/c1-22-7-15-27(16-8-22)33-31(36)29(34-30(35)26-13-9-24(20-32)10-14-26)19-23-11-17-28(18-12-23)37-21-25-5-3-2-4-6-25;/h2-6,11-12,17-18,22,24,26-27,29H,7-10,13-16,19-21,32H2,1H3,(H,33,36)(H,34,35);1H/t22?,24?,26?,27?,29-;/m0./s1
InChIKeyBHXHWQPWEVBDBN-UXZFSPKESA-N
MW542.16 g/mol
LogP5.17
Rot. Bonds10

About 4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride

4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 18637480) has the molecular formula C31H44ClN3O3 and a molecular weight of 542.16 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID18637480
Molecular FormulaC31H44ClN3O3
Molecular Weight542.16 g/mol
Exact Mass541.31
IUPAC Name4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
SMILESCC1CCC(NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCC(CN)CC2)CC1.Cl
InChIInChI=1S/C31H43N3O3.ClH/c1-22-7-15-27(16-8-22)33-31(36)29(34-30(35)26-13-9-24(20-32)10-14-26)19-23-11-17-28(18-12-23)37-21-25-5-3-2-4-6-25;/h2-6,11-12,17-18,22,24,26-27,29H,7-10,13-16,19-21,32H2,1H3,(H,33,36)(H,34,35);1H/t22?,24?,26?,27?,29-;/m0./s1
InChIKeyBHXHWQPWEVBDBN-UXZFSPKESA-N
XLogP5.17
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.16
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
N-[(2S)-1-(6-aminohexylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 10929303
4-(aminomethyl)-N-[(2S)-1-[(3,4-dimethylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]benzamide
CID 54292113
4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094
ethyl 1-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxylate;hydrochloride
CID 18640975
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
(2S)-2-amino-N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 14837100
benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 54143989
2-methyl-N'-[1-oxo-3-(4-phenylmethoxyphenyl)-1-[(1-propylpiperidin-3-yl)amino]propan-2-yl]pentanediamide
CID 18464338
methyl (2S)-2-[[2-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]cyclohexyl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355822
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 40733514
4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 176691240

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride (CID 18637480) is 4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride is CC1CCC(NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCC(CN)CC2)CC1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is BHXHWQPWEVBDBN-UXZFSPKESA-N. The full InChI is InChI=1S/C31H43N3O3.ClH/c1-22-7-15-27(16-8-22)33-31(36)29(34-30(35)26-13-9-24(20-32)10-14-26)19-23-11-17-28(18-12-23)37-21-25-5-3-2-4-6-25;/h2-6,11-12,17-18,22,24,26-27,29H,7-10,13-16,19-21,32H2,1H3,(H,33,36)(H,34,35);1H/t22?,24?,26?,27?,29-;/m0./s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride?
4-(aminomethyl)-N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 542.16 g/mol, XLogP of 5.17, 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-[(4-methylcyclohexyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 18637480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).