benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate

C22H22N4O2 — CID 22029167

IUPACbenzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate
SMILESCn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc2cc(C#N)ccc21
InChIInChI=1S/C22H22N4O2/c1-25-20-8-7-17(14-23)13-19(20)24-21(25)18-9-11-26(12-10-18)22(27)28-15-16-5-3-2-4-6-16/h2-8,13,18H,9-12,15H2,1H3
InChIKeyIOWHEZQUBCXVQU-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.96
Rot. Bonds3

About benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate

benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate (PubChem CID 22029167) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate
PubChem CID22029167
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Namebenzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate
SMILESCn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc2cc(C#N)ccc21
InChIInChI=1S/C22H22N4O2/c1-25-20-8-7-17(14-23)13-19(20)24-21(25)18-9-11-26(12-10-18)22(27)28-15-16-5-3-2-4-6-16/h2-8,13,18H,9-12,15H2,1H3
InChIKeyIOWHEZQUBCXVQU-UHFFFAOYSA-N
XLogP3.96
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 22028923
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]piperidine-1-carboxylate
CID 60599748
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
N-benzyl-2-cyclopropyl-N,1-dimethylbenzimidazole-5-carboxamide
CID 110766019
O-[(2-cyclopropyl-1-methylbenzimidazol-5-yl)methyl]hydroxylamine
CID 117309592
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate (CID 22029167) is benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate is Cn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc2cc(C#N)ccc21.
What is the InChIKey of benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate?
The InChIKey is IOWHEZQUBCXVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-25-20-8-7-17(14-23)13-19(20)24-21(25)18-9-11-26(12-10-18)22(27)28-15-16-5-3-2-4-6-16/h2-8,13,18H,9-12,15H2,1H3.
What are the key properties of benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate?
benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 22029167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).