2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile

C17H20N4O — CID 174698682

IUPAC2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile
SMILESCC(=O)CC1CCCN1Cn1c(CC#N)nc2ccccc21
InChIInChI=1S/C17H20N4O/c1-13(22)11-14-5-4-10-20(14)12-21-16-7-3-2-6-15(16)19-17(21)8-9-18/h2-3,6-7,14H,4-5,8,10-12H2,1H3
InChIKeyZSPMXHBXDKTHEL-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.50
Rot. Bonds5

About 2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile

2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile (PubChem CID 174698682) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile
PubChem CID174698682
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile
SMILESCC(=O)CC1CCCN1Cn1c(CC#N)nc2ccccc21
InChIInChI=1S/C17H20N4O/c1-13(22)11-14-5-4-10-20(14)12-21-16-7-3-2-6-15(16)19-17(21)8-9-18/h2-3,6-7,14H,4-5,8,10-12H2,1H3
InChIKeyZSPMXHBXDKTHEL-UHFFFAOYSA-N
XLogP2.50
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-hydroxycyclopentyl)benzimidazol-2-yl]acetonitrile
CID 63638253
2-(1-cyclohexylbenzimidazol-2-yl)acetonitrile
CID 63638067
2-[1-(piperidin-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 63640680
2-[1-(2-oxo-2-piperazin-1-ylethyl)benzimidazol-2-yl]acetonitrile
CID 63640507
2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151
2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 63639478
2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile
CID 593758
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid
CID 64582098
1-[1-(quinolin-2-ylmethyl)piperidin-2-yl]propan-2-one
CID 79538611
2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
CID 63638431
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile (CID 174698682) is 2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile is CC(=O)CC1CCCN1Cn1c(CC#N)nc2ccccc21.
What is the InChIKey of 2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile?
The InChIKey is ZSPMXHBXDKTHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-13(22)11-14-5-4-10-20(14)12-21-16-7-3-2-6-15(16)19-17(21)8-9-18/h2-3,6-7,14H,4-5,8,10-12H2,1H3.
What are the key properties of 2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile?
2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile has a molecular weight of 296.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 174698682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).