3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride

C23H30ClN3O2 — CID 119722813

IUPAC3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride
SMILESCc1ccc(CNC(=O)c2cccc(CNC(=O)C3CCCC(N)C3)c2)cc1.Cl
InChIInChI=1S/C23H29N3O2.ClH/c1-16-8-10-17(11-9-16)14-25-22(27)19-5-2-4-18(12-19)15-26-23(28)20-6-3-7-21(24)13-20;/h2,4-5,8-12,20-21H,3,6-7,13-15,24H2,1H3,(H,25,27)(H,26,28);1H
InChIKeySNXGXTOKFOFCDO-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.48
Rot. Bonds6

About 3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride

3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride (PubChem CID 119722813) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride
PubChem CID119722813
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride
SMILESCc1ccc(CNC(=O)c2cccc(CNC(=O)C3CCCC(N)C3)c2)cc1.Cl
InChIInChI=1S/C23H29N3O2.ClH/c1-16-8-10-17(11-9-16)14-25-22(27)19-5-2-4-18(12-19)15-26-23(28)20-6-3-7-21(24)13-20;/h2,4-5,8-12,20-21H,3,6-7,13-15,24H2,1H3,(H,25,27)(H,26,28);1H
InChIKeySNXGXTOKFOFCDO-UHFFFAOYSA-N
XLogP3.48
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-aminocyclopentanecarbonyl)amino]methyl]-N-methylbenzamide;hydrochloride
CID 119719955
N-[[3-[(4-methylphenyl)methylcarbamoyl]phenyl]methyl]piperidine-4-carboxamide
CID 119289038
3-amino-N-benzylcyclohexane-1-carboxamide;hydrochloride
CID 119669914
3-amino-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66033053
3-[[(3-aminocyclopentanecarbonyl)amino]methyl]benzamide;hydrochloride
CID 119719918
3-amino-N-[[3-(2-methoxyethoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119723309
cis-(1R,3S)-3-amino-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide
CID 74246620
9-amino-N-[[3-(ethylcarbamoyl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986134
3-amino-N-[(3-phenoxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119732512
3-amino-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 55146737
3-amino-N-[(4-bromophenyl)methyl]cyclohexane-1-carboxamide
CID 63041803
3-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119867333

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride?
The IUPAC name of 3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride (CID 119722813) is 3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride.
What is the SMILES notation for 3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride?
The canonical SMILES for 3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride is Cc1ccc(CNC(=O)c2cccc(CNC(=O)C3CCCC(N)C3)c2)cc1.Cl.
What is the InChIKey of 3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride?
The InChIKey is SNXGXTOKFOFCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2.ClH/c1-16-8-10-17(11-9-16)14-25-22(27)19-5-2-4-18(12-19)15-26-23(28)20-6-3-7-21(24)13-20;/h2,4-5,8-12,20-21H,3,6-7,13-15,24H2,1H3,(H,25,27)(H,26,28);1H.
What are the key properties of 3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride?
3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride has a molecular weight of 415.97 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride is sourced from PubChem (CID 119722813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).