(4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate

C21H21N5O2 — CID 134555972

IUPAC(4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate
SMILESCN1CC[C@@H](NC(=O)Oc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N5O2/c1-26-11-10-15(23-21(27)28-16-8-6-14(13-22)7-9-16)12-19(26)20-24-17-4-2-3-5-18(17)25-20/h2-9,15,19H,10-12H2,1H3,(H,23,27)(H,24,25)/t15-,19-/m1/s1
InChIKeyVSWGGSWHQSZVFZ-DNVCBOLYSA-N
MW375.43 g/mol
LogP3.36
Rot. Bonds3

About (4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate

(4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate (PubChem CID 134555972) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Name(4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate
PubChem CID134555972
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name(4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate
SMILESCN1CC[C@@H](NC(=O)Oc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N5O2/c1-26-11-10-15(23-21(27)28-16-8-6-14(13-22)7-9-16)12-19(26)20-24-17-4-2-3-5-18(17)25-20/h2-9,15,19H,10-12H2,1H3,(H,23,27)(H,24,25)/t15-,19-/m1/s1
InChIKeyVSWGGSWHQSZVFZ-DNVCBOLYSA-N
XLogP3.36
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea
CID 174192810
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;hydrate;hydrochloride
CID 70696573
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene
CID 167464720
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-cyclopentylurea;hydrochloride
CID 67266678
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]morpholine-4-carboxamide
CID 76559574
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N-(4-cyanophenyl)-2,2,2-trifluoroacetamide
CID 87331055
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-4-(2,2,2-trifluoroacetyl)benzamide
CID 76559507
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-4-fluoro-3-methoxycyclohexa-1,3-diene-1-carboxamide
CID 163652592
1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-4-yl]urea;hydrochloride
CID 67266159
N-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 67266369
[2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate
CID 67266249
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 76559603

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate?
The IUPAC name of (4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate (CID 134555972) is (4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for (4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate?
The canonical SMILES for (4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate is CN1CC[C@@H](NC(=O)Oc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of (4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate?
The InChIKey is VSWGGSWHQSZVFZ-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-26-11-10-15(23-21(27)28-16-8-6-14(13-22)7-9-16)12-19(26)20-24-17-4-2-3-5-18(17)25-20/h2-9,15,19H,10-12H2,1H3,(H,23,27)(H,24,25)/t15-,19-/m1/s1.
What are the key properties of (4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate?
(4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate has a molecular weight of 375.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 134555972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).