4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile

C19H22N4 — CID 129476692

IUPAC4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile
SMILESCn1c([C@@H]2CCCN2c2ccc(C#N)cc2)nc2c1CCCC2
InChIInChI=1S/C19H22N4/c1-22-17-6-3-2-5-16(17)21-19(22)18-7-4-12-23(18)15-10-8-14(13-20)9-11-15/h8-11,18H,2-7,12H2,1H3/t18-/m0/s1
InChIKeyYYOXCUIITCJBPG-SFHVURJKSA-N
MW306.41 g/mol
LogP3.51
Rot. Bonds2

About 4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile

4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile (PubChem CID 129476692) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile
PubChem CID129476692
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile
SMILESCn1c([C@@H]2CCCN2c2ccc(C#N)cc2)nc2c1CCCC2
InChIInChI=1S/C19H22N4/c1-22-17-6-3-2-5-16(17)21-19(22)18-7-4-12-23(18)15-10-8-14(13-20)9-11-15/h8-11,18H,2-7,12H2,1H3/t18-/m0/s1
InChIKeyYYOXCUIITCJBPG-SFHVURJKSA-N
XLogP3.51
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 128977963
2-[(2R)-1-(2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 129333984
2-[(2R)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 129476738
5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile
CID 128979025
2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 128978251
1-methyl-2-[1-[(1-methylpyrrol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 128978934
2-[(2S)-1-(furan-2-ylmethyl)pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 129475019
5-chloro-6-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 128978334
1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 128978946
4-(2-cyclopentylpyrrolidin-1-yl)benzonitrile
CID 61064051
2-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 128978977
4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile
CID 117045339

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile (CID 129476692) is 4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile is Cn1c([C@@H]2CCCN2c2ccc(C#N)cc2)nc2c1CCCC2.
What is the InChIKey of 4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is YYOXCUIITCJBPG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22N4/c1-22-17-6-3-2-5-16(17)21-19(22)18-7-4-12-23(18)15-10-8-14(13-20)9-11-15/h8-11,18H,2-7,12H2,1H3/t18-/m0/s1.
What are the key properties of 4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile?
4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 306.41 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 129476692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).