1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride

C20H23ClN4O2 — CID 120746396

IUPAC1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)n(CC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c2ccccc21
InChIInChI=1S/C20H22N4O2.ClH/c1-22-17-9-5-6-10-18(17)24(20(22)26)13-19(25)23-11-15(16(21)12-23)14-7-3-2-4-8-14;/h2-10,15-16H,11-13,21H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyZHAPFFMJZVCXHJ-IDVLALEDSA-N
MW386.88 g/mol
LogP1.72
Rot. Bonds3

About 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride

1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride (PubChem CID 120746396) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride
PubChem CID120746396
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)n(CC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c2ccccc21
InChIInChI=1S/C20H22N4O2.ClH/c1-22-17-9-5-6-10-18(17)24(20(22)26)13-19(25)23-11-15(16(21)12-23)14-7-3-2-4-8-14;/h2-10,15-16H,11-13,21H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyZHAPFFMJZVCXHJ-IDVLALEDSA-N
XLogP1.72
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 120746725
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
CID 120749932
2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 120749314
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one;hydrochloride
CID 120748083
3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 120749625
1-[2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72897714
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 120746137
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride?
The IUPAC name of 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride (CID 120746396) is 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride?
The canonical SMILES for 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride is Cl.Cn1c(=O)n(CC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c2ccccc21.
What is the InChIKey of 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride?
The InChIKey is ZHAPFFMJZVCXHJ-IDVLALEDSA-N. The full InChI is InChI=1S/C20H22N4O2.ClH/c1-22-17-9-5-6-10-18(17)24(20(22)26)13-19(25)23-11-15(16(21)12-23)14-7-3-2-4-8-14;/h2-10,15-16H,11-13,21H2,1H3;1H/t15-,16+;/m0./s1.
What are the key properties of 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride?
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride has a molecular weight of 386.88 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 120746396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).