1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one

C28H29N3O3 — CID 19242808

IUPAC1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(CN2CC(c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)cc1
InChIInChI=1S/C28H29N3O3/c1-33-23-14-12-21(13-15-23)19-30-20-22(18-27(30)32)28-29-25-10-5-6-11-26(25)31(28)16-7-17-34-24-8-3-2-4-9-24/h2-6,8-15,22H,7,16-20H2,1H3
InChIKeyJXMSLKIUWYKSJV-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.03
Rot. Bonds9

About 1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one

1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 19242808) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID19242808
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(CN2CC(c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)cc1
InChIInChI=1S/C28H29N3O3/c1-33-23-14-12-21(13-15-23)19-30-20-22(18-27(30)32)28-29-25-10-5-6-11-26(25)31(28)16-7-17-34-24-8-3-2-4-9-24/h2-6,8-15,22H,7,16-20H2,1H3
InChIKeyJXMSLKIUWYKSJV-UHFFFAOYSA-N
XLogP5.03
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.03
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-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242855
(4S)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812843
(4R)-1-benzyl-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812840
(4R)-1-benzyl-4-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813436
1-benzyl-4-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005481
4-(1-decylbenzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242754
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005804
1-benzyl-4-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005501
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 17005650
4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242774
1-[(4-methoxyphenyl)methyl]-4-(1-methylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005532
(4R)-1-benzyl-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814660

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 19242808) is 1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one is COc1ccc(CN2CC(c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is JXMSLKIUWYKSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-33-23-14-12-21(13-15-23)19-30-20-22(18-27(30)32)28-29-25-10-5-6-11-26(25)31(28)16-7-17-34-24-8-3-2-4-9-24/h2-6,8-15,22H,7,16-20H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one?
1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 455.56 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 19242808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).