1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride

C29H32ClN3O3 — CID 16957201

IUPAC1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride
SMILESCCc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2ccc(OC)cc2)CC1=O.Cl
InChIInChI=1S/C29H31N3O3.ClH/c1-3-21-9-4-6-11-26(21)32-20-22(19-28(32)33)29-30-25-10-5-7-12-27(25)31(29)17-8-18-35-24-15-13-23(34-2)14-16-24;/h4-7,9-16,22H,3,8,17-20H2,1-2H3;1H
InChIKeyKJHSSKJGLFAJOO-UHFFFAOYSA-N
MW506.05 g/mol
LogP6.02
Rot. Bonds9

About 1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride

1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride (PubChem CID 16957201) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride
PubChem CID16957201
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC Name1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride
SMILESCCc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2ccc(OC)cc2)CC1=O.Cl
InChIInChI=1S/C29H31N3O3.ClH/c1-3-21-9-4-6-11-26(21)32-20-22(19-28(32)33)29-30-25-10-5-7-12-27(25)31(29)17-8-18-35-24-15-13-23(34-2)14-16-24;/h4-7,9-16,22H,3,8,17-20H2,1-2H3;1H
InChIKeyKJHSSKJGLFAJOO-UHFFFAOYSA-N
XLogP6.02
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889386
(4S)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 39115911
(4R)-1-(2-methoxyphenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40836155
4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 17002680
4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003459
(4R)-4-(1-butylbenzimidazol-2-yl)-1-(2-ethylphenyl)pyrrolidin-2-one
CID 40692501
(4S)-4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 40813705
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 40813831
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003691
1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003856
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751
(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40852493

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride (CID 16957201) is 1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride is CCc1ccccc1N1CC(c2nc3ccccc3n2CCCOc2ccc(OC)cc2)CC1=O.Cl.
What is the InChIKey of 1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride?
The InChIKey is KJHSSKJGLFAJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3.ClH/c1-3-21-9-4-6-11-26(21)32-20-22(19-28(32)33)29-30-25-10-5-7-12-27(25)31(29)17-8-18-35-24-15-13-23(34-2)14-16-24;/h4-7,9-16,22H,3,8,17-20H2,1-2H3;1H.
What are the key properties of 1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride?
1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride has a molecular weight of 506.05 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 16957201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).