4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one

C29H31N3O2 — CID 16964629

IUPAC4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
SMILESCc1ccccc1OCCCn1c(C2CC(=O)N(C(C)c3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C29H31N3O2/c1-21-11-6-9-16-27(21)34-18-10-17-31-26-15-8-7-14-25(26)30-29(31)24-19-28(33)32(20-24)22(2)23-12-4-3-5-13-23/h3-9,11-16,22,24H,10,17-20H2,1-2H3
InChIKeyFVENIJFRYBLEGU-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.89
Rot. Bonds8

About 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one

4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one (PubChem CID 16964629) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
PubChem CID16964629
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
SMILESCc1ccccc1OCCCn1c(C2CC(=O)N(C(C)c3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C29H31N3O2/c1-21-11-6-9-16-27(21)34-18-10-17-31-26-15-8-7-14-25(26)30-29(31)24-19-28(33)32(20-24)22(2)23-12-4-3-5-13-23/h3-9,11-16,22,24H,10,17-20H2,1-2H3
InChIKeyFVENIJFRYBLEGU-UHFFFAOYSA-N
XLogP5.89
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964630
1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964635
4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964661
4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964652
4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964663
4-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964651
4-(1-pentylbenzimidazol-2-yl)-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964563
4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964617
1-cyclopentyl-4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965277
1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005487
4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-naphthalen-1-ylpyrrolidin-2-one
CID 18811327
(4R)-1-(3-chlorophenyl)-4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813580

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one (CID 16964629) is 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one is Cc1ccccc1OCCCn1c(C2CC(=O)N(C(C)c3ccccc3)C2)nc2ccccc21.
What is the InChIKey of 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?
The InChIKey is FVENIJFRYBLEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-21-11-6-9-16-27(21)34-18-10-17-31-26-15-8-7-14-25(26)30-29(31)24-19-28(33)32(20-24)22(2)23-12-4-3-5-13-23/h3-9,11-16,22,24H,10,17-20H2,1-2H3.
What are the key properties of 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?
4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 16964629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).