1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one

C18H21N3O — CID 17027774

IUPAC1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC#CCn1c(C2CC(=O)N(CCCC)C2)nc2ccccc21
InChIInChI=1S/C18H21N3O/c1-3-5-11-20-13-14(12-17(20)22)18-19-15-8-6-7-9-16(15)21(18)10-4-2/h2,6-9,14H,3,5,10-13H2,1H3
InChIKeyGVCTWIUPWLNSHX-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.79
Rot. Bonds5

About 1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one

1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 17027774) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID17027774
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC#CCn1c(C2CC(=O)N(CCCC)C2)nc2ccccc21
InChIInChI=1S/C18H21N3O/c1-3-5-11-20-13-14(12-17(20)22)18-19-15-8-6-7-9-16(15)21(18)10-4-2/h2,6-9,14H,3,5,10-13H2,1H3
InChIKeyGVCTWIUPWLNSHX-UHFFFAOYSA-N
XLogP2.79
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-(1-butylbenzimidazol-2-yl)pyrrolidin-2-one
CID 16615336
(4S)-1-(2-methoxyethyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 92717179
(4R)-4-(1-benzylbenzimidazol-2-yl)-1-butylpyrrolidin-2-one
CID 39115868
(4R)-1-butyl-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 95055110
1-butyl-4-(1-methylbenzimidazol-2-yl)pyrrolidin-2-one
CID 43837404
(4S)-1-butyl-4-(1-methylbenzimidazol-2-yl)pyrrolidin-2-one
CID 39115865
(4S)-1-butyl-4-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 35179874
(4S)-1-(2-ethylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698808
1-butyl-4-[1-(2-cyclohexylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 43842072
(4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40823659
1-butyl-4-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43842058
1-ethyl-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17002391

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one (CID 17027774) is 1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one is C#CCn1c(C2CC(=O)N(CCCC)C2)nc2ccccc21.
What is the InChIKey of 1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is GVCTWIUPWLNSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-3-5-11-20-13-14(12-17(20)22)18-19-15-8-6-7-9-16(15)21(18)10-4-2/h2,6-9,14H,3,5,10-13H2,1H3.
What are the key properties of 1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 295.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 17027774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).