1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H31N3O2 — CID 17002562

IUPAC1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccccc1OCCCn1c(C2CC(=O)N(c3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C29H31N3O2/c1-21(2)24-13-6-9-16-27(24)34-18-10-17-31-26-15-8-7-14-25(26)30-29(31)22-19-28(33)32(20-22)23-11-4-3-5-12-23/h3-9,11-16,21-22H,10,17-20H2,1-2H3
InChIKeyUCXZVOMANPSZHY-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.15
Rot. Bonds8

About 1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17002562) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID17002562
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)c1ccccc1OCCCn1c(C2CC(=O)N(c3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C29H31N3O2/c1-21(2)24-13-6-9-16-27(24)34-18-10-17-31-26-15-8-7-14-25(26)30-29(31)22-19-28(33)32(20-22)23-11-4-3-5-12-23/h3-9,11-16,21-22H,10,17-20H2,1-2H3
InChIKeyUCXZVOMANPSZHY-UHFFFAOYSA-N
XLogP6.15
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 ≤ 56.15
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

1-(3-methylphenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004053
1-(3-chlorophenyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004133
1-(3-methylphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004077
1-(4-chlorophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004543
1-(4-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004710
1-(2-ethoxyphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003765
1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964635
1-(4-bromophenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004733
4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002581
4-[1-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889188
1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003309
(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40775584

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17002562) is 1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is CC(C)c1ccccc1OCCCn1c(C2CC(=O)N(c3ccccc3)C2)nc2ccccc21.
What is the InChIKey of 1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is UCXZVOMANPSZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-21(2)24-13-6-9-16-27(24)34-18-10-17-31-26-15-8-7-14-25(26)30-29(31)22-19-28(33)32(20-22)23-11-4-3-5-12-23/h3-9,11-16,21-22H,10,17-20H2,1-2H3.
What are the key properties of 1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17002562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).