2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile

C20H17N5 — CID 175744657

IUPAC2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile
SMILESN#Cc1cccc(-c2cccc3[nH]c(C4CCCCN4C#N)nc23)c1
InChIInChI=1S/C20H17N5/c21-12-14-5-3-6-15(11-14)16-7-4-8-17-19(16)24-20(23-17)18-9-1-2-10-25(18)13-22/h3-8,11,18H,1-2,9-10H2,(H,23,24)
InChIKeyBIRNWAMBLXJLJK-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.11
Rot. Bonds2

About 2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile

2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile (PubChem CID 175744657) has the molecular formula C20H17N5 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile
PubChem CID175744657
Molecular FormulaC20H17N5
Molecular Weight327.39 g/mol
Exact Mass327.15
IUPAC Name2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile
SMILESN#Cc1cccc(-c2cccc3[nH]c(C4CCCCN4C#N)nc23)c1
InChIInChI=1S/C20H17N5/c21-12-14-5-3-6-15(11-14)16-7-4-8-17-19(16)24-20(23-17)18-9-1-2-10-25(18)13-22/h3-8,11,18H,1-2,9-10H2,(H,23,24)
InChIKeyBIRNWAMBLXJLJK-UHFFFAOYSA-N
XLogP4.11
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(4-phenyl-1H-benzimidazol-2-yl)benzonitrile
CID 67701841
2-[5-[2-(3-cyanophenyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
CID 155211397
3-[2-(1H-benzimidazol-2-yl)phenyl]benzonitrile
CID 168554018
3-quinolin-8-ylbenzonitrile
CID 4189045
(3S,6S,10aS)-6-methyl-3-(4-phenyl-1H-benzimidazol-2-yl)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
CID 58159020
3-[5-[1-(cyclobutanecarbonyl)piperidin-2-yl]-4H-imidazol-2-yl]benzonitrile
CID 143434591
3-[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
CID 11268103
3-(2-cyclopropyl-3-pyridinyl)benzonitrile
CID 22317919
3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
CID 139392805
3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile
CID 136691905
3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile
CID 160589353
(2R)-2-[5-(3-cyanophenyl)-1,2-oxazol-3-yl]piperidine-1-carboxylic acid
CID 141188442

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile?
The IUPAC name of 2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile (CID 175744657) is 2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile.
What is the SMILES notation for 2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile?
The canonical SMILES for 2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile is N#Cc1cccc(-c2cccc3[nH]c(C4CCCCN4C#N)nc23)c1.
What is the InChIKey of 2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile?
The InChIKey is BIRNWAMBLXJLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5/c21-12-14-5-3-6-15(11-14)16-7-4-8-17-19(16)24-20(23-17)18-9-1-2-10-25(18)13-22/h3-8,11,18H,1-2,9-10H2,(H,23,24).
What are the key properties of 2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile?
2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile has a molecular weight of 327.39 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 175744657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).