N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride

C23H30ClN3O2 — CID 119567989

IUPACN-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(CC(=O)NC2(CN)CCCC2)c2ccccc2)cc1.Cl
InChIInChI=1S/C23H29N3O2.ClH/c1-17-9-11-19(12-10-17)22(28)25-20(18-7-3-2-4-8-18)15-21(27)26-23(16-24)13-5-6-14-23;/h2-4,7-12,20H,5-6,13-16,24H2,1H3,(H,25,28)(H,26,27);1H
InChIKeyXBKUKNHXGVWOAY-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.67
Rot. Bonds7

About N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride

N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride (PubChem CID 119567989) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
PubChem CID119567989
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC NameN-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(CC(=O)NC2(CN)CCCC2)c2ccccc2)cc1.Cl
InChIInChI=1S/C23H29N3O2.ClH/c1-17-9-11-19(12-10-17)22(28)25-20(18-7-3-2-4-8-18)15-21(27)26-23(16-24)13-5-6-14-23;/h2-4,7-12,20H,5-6,13-16,24H2,1H3,(H,25,28)(H,26,27);1H
InChIKeyXBKUKNHXGVWOAY-UHFFFAOYSA-N
XLogP3.67
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119998350
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxo-1-phenylpropyl]-4-methylbenzamide
CID 120809941
N-[(1S)-3-(4-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 7899822
4-methyl-N-[3-[(2-methylpiperidin-3-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 120577601
3-acetamido-N-[1-(aminomethyl)cyclopentyl]-3-(2-ethoxyphenyl)propanamide
CID 119566114
N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119459009
2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 122111764
N-[(1S)-3-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 9276070
ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7045180
N-[3-(1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119418150
N-[(1R)-3-(cycloheptylamino)-3-oxo-1-phenylpropyl]benzamide
CID 2547647

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The IUPAC name of N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride (CID 119567989) is N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)NC(CC(=O)NC2(CN)CCCC2)c2ccccc2)cc1.Cl.
What is the InChIKey of N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The InChIKey is XBKUKNHXGVWOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2.ClH/c1-17-9-11-19(12-10-17)22(28)25-20(18-7-3-2-4-8-18)15-21(27)26-23(16-24)13-5-6-14-23;/h2-4,7-12,20H,5-6,13-16,24H2,1H3,(H,25,28)(H,26,27);1H.
What are the key properties of N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride has a molecular weight of 415.97 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 119567989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).