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

C19H17N5O — CID 44783370

IUPAC4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCNC(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C19H17N5O/c20-11-13-5-7-14(8-6-13)19(25)24-10-9-21-17(12-24)18-22-15-3-1-2-4-16(15)23-18/h1-8,17,21H,9-10,12H2,(H,22,23)
InChIKeyUIARYDGBIUHDIG-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.22
Rot. Bonds2

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

4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile (PubChem CID 44783370) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile
PubChem CID44783370
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCNC(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C19H17N5O/c20-11-13-5-7-14(8-6-13)19(25)24-10-9-21-17(12-24)18-22-15-3-1-2-4-16(15)23-18/h1-8,17,21H,9-10,12H2,(H,22,23)
InChIKeyUIARYDGBIUHDIG-UHFFFAOYSA-N
XLogP2.22
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1H-benzimidazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 44783361
[3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 44783356
[3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 44783375
4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]benzonitrile
CID 97112186
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone
CID 90505686
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90505755
[(3S)-3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51137015
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 58494516
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
4-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 90505752
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1H-indol-5-yl)methanone
CID 90505803
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile (CID 44783370) is 4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCNC(c3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of 4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is UIARYDGBIUHDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c20-11-13-5-7-14(8-6-13)19(25)24-10-9-21-17(12-24)18-22-15-3-1-2-4-16(15)23-18/h1-8,17,21H,9-10,12H2,(H,22,23).
What are the key properties of 4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile?
4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 44783370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).