benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate

C21H20N4O2 — CID 22028923

IUPACbenzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate
SMILESN#Cc1ccc2nc(C3CCN(C(=O)OCc4ccccc4)CC3)[nH]c2c1
InChIInChI=1S/C21H20N4O2/c22-13-16-6-7-18-19(12-16)24-20(23-18)17-8-10-25(11-9-17)21(26)27-14-15-4-2-1-3-5-15/h1-7,12,17H,8-11,14H2,(H,23,24)
InChIKeyWSQVCFOBOKHCMO-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.95
Rot. Bonds3

About benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate

benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate (PubChem CID 22028923) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate
PubChem CID22028923
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Namebenzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate
SMILESN#Cc1ccc2nc(C3CCN(C(=O)OCc4ccccc4)CC3)[nH]c2c1
InChIInChI=1S/C21H20N4O2/c22-13-16-6-7-18-19(12-16)24-20(23-18)17-8-10-25(11-9-17)21(26)27-14-15-4-2-1-3-5-15/h1-7,12,17H,8-11,14H2,(H,23,24)
InChIKeyWSQVCFOBOKHCMO-UHFFFAOYSA-N
XLogP3.95
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate (CID 22028923) is benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate is N#Cc1ccc2nc(C3CCN(C(=O)OCc4ccccc4)CC3)[nH]c2c1.
What is the InChIKey of benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate?
The InChIKey is WSQVCFOBOKHCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c22-13-16-6-7-18-19(12-16)24-20(23-18)17-8-10-25(11-9-17)21(26)27-14-15-4-2-1-3-5-15/h1-7,12,17H,8-11,14H2,(H,23,24).
What are the key properties of benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate?
benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 22028923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).