3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile

C20H19N5O — CID 110643372

IUPAC3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile
SMILESCc1nc2ccc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2[nH]1
InChIInChI=1S/C20H19N5O/c1-14-22-18-6-5-17(12-19(18)23-14)24-7-9-25(10-8-24)20(26)16-4-2-3-15(11-16)13-21/h2-6,11-12H,7-10H2,1H3,(H,22,23)
InChIKeyBUZYVIZYYKWRES-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.71
Rot. Bonds2

About 3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile

3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile (PubChem CID 110643372) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile
PubChem CID110643372
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile
SMILESCc1nc2ccc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2[nH]1
InChIInChI=1S/C20H19N5O/c1-14-22-18-6-5-17(12-19(18)23-14)24-7-9-25(10-8-24)20(26)16-4-2-3-15(11-16)13-21/h2-6,11-12H,7-10H2,1H3,(H,22,23)
InChIKeyBUZYVIZYYKWRES-UHFFFAOYSA-N
XLogP2.71
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxyphenyl)-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]methanone
CID 110643374
(3-bromophenyl)-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]methanone
CID 110643369
(3,4-dimethylphenyl)-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]methanone
CID 110643379
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110692487
3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 110412862
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
CID 9254489
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110643464
3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122332318
(2-methyl-3H-benzimidazol-5-yl)-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802143

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile (CID 110643372) is 3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile is Cc1nc2ccc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2[nH]1.
What is the InChIKey of 3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is BUZYVIZYYKWRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-14-22-18-6-5-17(12-19(18)23-14)24-7-9-25(10-8-24)20(26)16-4-2-3-15(11-16)13-21/h2-6,11-12H,7-10H2,1H3,(H,22,23).
What are the key properties of 3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile?
3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 345.41 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 110643372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).