N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride

C20H30ClN3O3 — CID 119612498

IUPACN-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccc(CN2CC(C(=O)NC3CCCCC3CN)CC2=O)cc1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-26-17-8-6-14(7-9-17)12-23-13-16(10-19(23)24)20(25)22-18-5-3-2-4-15(18)11-21;/h6-9,15-16,18H,2-5,10-13,21H2,1H3,(H,22,25);1H
InChIKeyWTGWLSFPNKMDDU-UHFFFAOYSA-N
MW395.93 g/mol
LogP2.10
Rot. Bonds6

About N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119612498) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID119612498
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccc(CN2CC(C(=O)NC3CCCCC3CN)CC2=O)cc1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-26-17-8-6-14(7-9-17)12-23-13-16(10-19(23)24)20(25)22-18-5-3-2-4-15(18)11-21;/h6-9,15-16,18H,2-5,10-13,21H2,1H3,(H,22,25);1H
InChIKeyWTGWLSFPNKMDDU-UHFFFAOYSA-N
XLogP2.10
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 119602492
N-[2-(aminomethyl)cyclopentyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119604994
N-[2-(aminomethyl)cyclohexyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 119609306
cis-(1R,3S)-3-[[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679068
N-[2-(aminomethyl)cyclohexyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119610280
N-[3-(aminomethyl)pentan-3-yl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119572050
(3S)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 95282393
N-[1-(aminomethyl)cyclopentyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119568459
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 95280870
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109700
N-(1-amino-4-methylpentan-2-yl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 119588786
methyl 2-[[(3R)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 95293242

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 119612498) is N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride is COc1ccc(CN2CC(C(=O)NC3CCCCC3CN)CC2=O)cc1.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is WTGWLSFPNKMDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.ClH/c1-26-17-8-6-14(7-9-17)12-23-13-16(10-19(23)24)20(25)22-18-5-3-2-4-15(18)11-21;/h6-9,15-16,18H,2-5,10-13,21H2,1H3,(H,22,25);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119612498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).