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

C29H31N3O3 — CID 16964652

IUPAC4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
SMILESCOc1ccc(OCCCn2c(C3CC(=O)N(C(C)c4ccccc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C29H31N3O3/c1-21(22-9-4-3-5-10-22)32-20-23(19-28(32)33)29-30-26-11-6-7-12-27(26)31(29)17-8-18-35-25-15-13-24(34-2)14-16-25/h3-7,9-16,21,23H,8,17-20H2,1-2H3
InChIKeyZXWXCLMLRUZWLD-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.59
Rot. Bonds9

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

4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one (PubChem CID 16964652) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
PubChem CID16964652
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
SMILESCOc1ccc(OCCCn2c(C3CC(=O)N(C(C)c4ccccc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C29H31N3O3/c1-21(22-9-4-3-5-10-22)32-20-23(19-28(32)33)29-30-26-11-6-7-12-27(26)31(29)17-8-18-35-25-15-13-24(34-2)14-16-25/h3-7,9-16,21,23H,8,17-20H2,1-2H3
InChIKeyZXWXCLMLRUZWLD-UHFFFAOYSA-N
XLogP5.59
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.59
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-(1-phenylethyl)pyrrolidin-2-one
CID 16964651
4-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964629
1-(1-phenylethyl)-4-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964635
4-(1-pentylbenzimidazol-2-yl)-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964563
4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964630
4-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964661
4-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964617
4-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 16964663
1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 19242808
1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride
CID 16957201
1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005481
(4R)-1-tert-butyl-4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813376

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one (CID 16964652) is 4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one is COc1ccc(OCCCn2c(C3CC(=O)N(C(C)c4ccccc4)C3)nc3ccccc32)cc1.
What is the InChIKey of 4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?
The InChIKey is ZXWXCLMLRUZWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-21(22-9-4-3-5-10-22)32-20-23(19-28(32)33)29-30-26-11-6-7-12-27(26)31(29)17-8-18-35-25-15-13-24(34-2)14-16-25/h3-7,9-16,21,23H,8,17-20H2,1-2H3.
What are the key properties of 4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one?
4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(1-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 16964652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).