1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile

C21H25N5 — CID 95710524

IUPAC1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN2CCC[C@H](c3nc4c(C)cccc4[nH]3)C2)cc1C#N
InChIInChI=1S/C21H25N5/c1-3-26-13-16(10-18(26)11-22)12-25-9-5-7-17(14-25)21-23-19-8-4-6-15(2)20(19)24-21/h4,6,8,10,13,17H,3,5,7,9,12,14H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyJANOFNNPHMXEAR-KRWDZBQOSA-N
MW347.47 g/mol
LogP3.94
Rot. Bonds4

About 1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile

1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile (PubChem CID 95710524) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
PubChem CID95710524
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN2CCC[C@H](c3nc4c(C)cccc4[nH]3)C2)cc1C#N
InChIInChI=1S/C21H25N5/c1-3-26-13-16(10-18(26)11-22)12-25-9-5-7-17(14-25)21-23-19-8-4-6-15(2)20(19)24-21/h4,6,8,10,13,17H,3,5,7,9,12,14H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyJANOFNNPHMXEAR-KRWDZBQOSA-N
XLogP3.94
TPSA60.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 56899728
1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 131931905
N,N-dimethyl-5-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrimidin-2-amine
CID 95714904
[5-[[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]furan-2-yl]methanol
CID 95217260
2-[[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 95208006
3-(2-methoxyethyl)-5-[[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 91829876
2-(methylamino)-1-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
CID 56875048
4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 56891678
4,6-dimethyl-3-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95226071
2-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802957
2-[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
CID 51137873
1H-indol-2-yl-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 70713768

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile (CID 95710524) is 1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile is CCn1cc(CN2CCC[C@H](c3nc4c(C)cccc4[nH]3)C2)cc1C#N.
What is the InChIKey of 1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The InChIKey is JANOFNNPHMXEAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5/c1-3-26-13-16(10-18(26)11-22)12-25-9-5-7-17(14-25)21-23-19-8-4-6-15(2)20(19)24-21/h4,6,8,10,13,17H,3,5,7,9,12,14H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile has a molecular weight of 347.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 95710524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).