4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one

C29H31N3O2 — CID 17002581

IUPAC4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
SMILESCc1cccc(OCCCCn2c(C3CC(=O)N(c4ccccc4)C3)nc3ccccc32)c1C
InChIInChI=1S/C29H31N3O2/c1-21-11-10-16-27(22(21)2)34-18-9-8-17-31-26-15-7-6-14-25(26)30-29(31)23-19-28(33)32(20-23)24-12-4-3-5-13-24/h3-7,10-16,23H,8-9,17-20H2,1-2H3
InChIKeyCLJLPCXUZKIOPZ-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.03
Rot. Bonds8

About 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one

4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one (PubChem CID 17002581) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
PubChem CID17002581
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
SMILESCc1cccc(OCCCCn2c(C3CC(=O)N(c4ccccc4)C3)nc3ccccc32)c1C
InChIInChI=1S/C29H31N3O2/c1-21-11-10-16-27(22(21)2)34-18-9-8-17-31-26-15-7-6-14-25(26)30-29(31)23-19-28(33)32(20-23)24-12-4-3-5-13-24/h3-7,10-16,23H,8-9,17-20H2,1-2H3
InChIKeyCLJLPCXUZKIOPZ-UHFFFAOYSA-N
XLogP6.03
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 ≤ 56.03
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-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 17004627
1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004758
4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 17004361
(4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 92669606
1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889184
1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005083
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964792
4-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004073
(4R)-1-(3-chlorophenyl)-4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813580
1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002562
(4S)-4-[1-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 92902139
4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(2,6-dimethylphenyl)pyrrolidin-2-one
CID 17003223

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?
The IUPAC name of 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one (CID 17002581) is 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one is Cc1cccc(OCCCCn2c(C3CC(=O)N(c4ccccc4)C3)nc3ccccc32)c1C.
What is the InChIKey of 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?
The InChIKey is CLJLPCXUZKIOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-21-11-10-16-27(22(21)2)34-18-9-8-17-31-26-15-7-6-14-25(26)30-29(31)23-19-28(33)32(20-23)24-12-4-3-5-13-24/h3-7,10-16,23H,8-9,17-20H2,1-2H3.
What are the key properties of 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one?
4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 17002581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).