1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one

C25H31N3O — CID 17005433

IUPAC1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C25H31N3O/c1-2-3-4-5-11-16-28-23-15-10-9-14-22(23)26-25(28)21-17-24(29)27(19-21)18-20-12-7-6-8-13-20/h6-10,12-15,21H,2-5,11,16-19H2,1H3
InChIKeyIACUGYRSLPRIGP-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.52
Rot. Bonds9

About 1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one

1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 17005433) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID17005433
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESCCCCCCCn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C25H31N3O/c1-2-3-4-5-11-16-28-23-15-10-9-14-22(23)26-25(28)21-17-24(29)27(19-21)18-20-12-7-6-8-13-20/h6-10,12-15,21H,2-5,11,16-19H2,1H3
InChIKeyIACUGYRSLPRIGP-UHFFFAOYSA-N
XLogP5.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005570
(4R)-1-benzyl-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7136828
4-(1-decylbenzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242754
1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17002391
1-ethyl-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17002392
(4R)-4-(1-benzylbenzimidazol-2-yl)-1-butylpyrrolidin-2-one
CID 39115868
(4R)-4-(1-butylbenzimidazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 25346319
(4S)-4-(1-butylbenzimidazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 25346317
4-(1-hexadecylbenzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 17002249
1-butyl-4-(1-butylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16615336
(4R)-1-butyl-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 95055110
1-benzyl-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005487

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one (CID 17005433) is 1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one is CCCCCCCn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21.
What is the InChIKey of 1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is IACUGYRSLPRIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-2-3-4-5-11-16-28-23-15-10-9-14-22(23)26-25(28)21-17-24(29)27(19-21)18-20-12-7-6-8-13-20/h6-10,12-15,21H,2-5,11,16-19H2,1H3.
What are the key properties of 1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one?
1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 389.54 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1-heptylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 17005433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).