[1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate

C27H35N3O2 — CID 70818676

IUPAC[1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(Cc2ccccc2)CC1Cc1ccc(CCC#N)cc1
InChIInChI=1S/C27H35N3O2/c1-27(2,3)29-26(31)32-25-15-17-30(19-23-8-5-4-6-9-23)20-24(25)18-22-13-11-21(12-14-22)10-7-16-28/h4-6,8-9,11-14,24-25H,7,10,15,17-20H2,1-3H3,(H,29,31)
InChIKeyMAKDMSNYYCWDPS-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.10
Rot. Bonds7

About [1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate

[1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate (PubChem CID 70818676) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is [1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate
PubChem CID70818676
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name[1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(Cc2ccccc2)CC1Cc1ccc(CCC#N)cc1
InChIInChI=1S/C27H35N3O2/c1-27(2,3)29-26(31)32-25-15-17-30(19-23-8-5-4-6-9-23)20-24(25)18-22-13-11-21(12-14-22)10-7-16-28/h4-6,8-9,11-14,24-25H,7,10,15,17-20H2,1-3H3,(H,29,31)
InChIKeyMAKDMSNYYCWDPS-UHFFFAOYSA-N
XLogP5.10
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-benzylpyrrolidin-3-yl] N-tert-butylcarbamate
CID 175027236
[1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl] N-(2-chloroethyl)carbamate
CID 90886951
(1-benzylpiperidin-4-yl) N-(1,1-diphenylethyl)carbamate
CID 10693138
2-[(1-benzylpyrrolidin-3-yl)amino]-N-tert-butylacetamide
CID 78913239
1-benzyl-3-[(4-ethylphenyl)methyl]piperidin-4-ol
CID 110538160
tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate
CID 155294397
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
3-(1-benzylpyrrolidin-3-yl)propanenitrile
CID 83909920
N-(1-benzylpiperidin-4-yl)-4-tert-butyl-N-(2-cyanoethyl)benzamide
CID 42697200
4-(2-cyanoethyl)benzoic acid
CID 19879196
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate (CID 70818676) is [1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCN(Cc2ccccc2)CC1Cc1ccc(CCC#N)cc1.
What is the InChIKey of [1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate?
The InChIKey is MAKDMSNYYCWDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-27(2,3)29-26(31)32-25-15-17-30(19-23-8-5-4-6-9-23)20-24(25)18-22-13-11-21(12-14-22)10-7-16-28/h4-6,8-9,11-14,24-25H,7,10,15,17-20H2,1-3H3,(H,29,31).
What are the key properties of [1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate?
[1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate has a molecular weight of 433.60 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-[[4-(2-cyanoethyl)phenyl]methyl]piperidin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 70818676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).