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

C21H25N5 — CID 56899728

IUPAC1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN2CCC(c3nc4c(C)cccc4[nH]3)CC2)cc1C#N
InChIInChI=1S/C21H25N5/c1-3-26-14-16(11-18(26)12-22)13-25-9-7-17(8-10-25)21-23-19-6-4-5-15(2)20(19)24-21/h4-6,11,14,17H,3,7-10,13H2,1-2H3,(H,23,24)
InChIKeyISBQWETXZNVVIV-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.94
Rot. Bonds4

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

1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile (PubChem CID 56899728) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
PubChem CID56899728
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN2CCC(c3nc4c(C)cccc4[nH]3)CC2)cc1C#N
InChIInChI=1S/C21H25N5/c1-3-26-14-16(11-18(26)12-22)13-25-9-7-17(8-10-25)21-23-19-6-4-5-15(2)20(19)24-21/h4-6,11,14,17H,3,7-10,13H2,1-2H3,(H,23,24)
InChIKeyISBQWETXZNVVIV-UHFFFAOYSA-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

Analyze 1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 95710524
3-[5-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 56710301
1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 95870944
2-[2-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 56910309
4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 56891678
4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 95714599
4-methyl-2-piperidin-4-yl-1H-benzimidazole
CID 18761517
N-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methyl]acetamide
CID 70741175
1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 70746403
1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 131931905
N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]acetamide
CID 50985043
2-[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
CID 51137873

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile (CID 56899728) is 1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile is CCn1cc(CN2CCC(c3nc4c(C)cccc4[nH]3)CC2)cc1C#N.
What is the InChIKey of 1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The InChIKey is ISBQWETXZNVVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-3-26-14-16(11-18(26)12-22)13-25-9-7-17(8-10-25)21-23-19-6-4-5-15(2)20(19)24-21/h4-6,11,14,17H,3,7-10,13H2,1-2H3,(H,23,24).
What are the key properties of 1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
1-ethyl-4-[[4-(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-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 56899728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).