4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one

C18H25N3O — CID 170905835

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(C3NC4CCCCC4N3)CC2=O)cc1
InChIInChI=1S/C18H25N3O/c1-12-6-8-14(9-7-12)21-11-13(10-17(21)22)18-19-15-4-2-3-5-16(15)20-18/h6-9,13,15-16,18-20H,2-5,10-11H2,1H3
InChIKeyMVNVZAYEDCAIPW-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.18
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one

4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 170905835) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID170905835
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(C3NC4CCCCC4N3)CC2=O)cc1
InChIInChI=1S/C18H25N3O/c1-12-6-8-14(9-7-12)21-11-13(10-17(21)22)18-19-15-4-2-3-5-16(15)20-18/h6-9,13,15-16,18-20H,2-5,10-11H2,1H3
InChIKeyMVNVZAYEDCAIPW-UHFFFAOYSA-N
XLogP2.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one with MolForge

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Related Compounds

(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
6-amino-1-(4-methylphenyl)azepan-2-one
CID 84683957
4-methyl-N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7547112
2-cyclopentyl-N-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 40896961
1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708858
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 119638509
1-(2-methylcyclohexyl)-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969419
1-cyclohexyl-1-methyl-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 16801412
4-(cyclopentanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 70743002
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 119437039
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one (CID 170905835) is 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(C3NC4CCCCC4N3)CC2=O)cc1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is MVNVZAYEDCAIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-12-6-8-14(9-7-12)21-11-13(10-17(21)22)18-19-15-4-2-3-5-16(15)20-18/h6-9,13,15-16,18-20H,2-5,10-11H2,1H3.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one?
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 299.42 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 170905835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).