ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate

C17H23N3O2 — CID 112544182

IUPACethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CC(c2ccc(C)cc2)CN(CC#N)C1
InChIInChI=1S/C17H23N3O2/c1-3-22-17(21)19-16-10-15(11-20(12-16)9-8-18)14-6-4-13(2)5-7-14/h4-7,15-16H,3,9-12H2,1-2H3,(H,19,21)
InChIKeySWNKPMFNSJBLIH-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.42
Rot. Bonds4

About ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate

ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate (PubChem CID 112544182) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
PubChem CID112544182
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nameethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CC(c2ccc(C)cc2)CN(CC#N)C1
InChIInChI=1S/C17H23N3O2/c1-3-22-17(21)19-16-10-15(11-20(12-16)9-8-18)14-6-4-13(2)5-7-14/h4-7,15-16H,3,9-12H2,1-2H3,(H,19,21)
InChIKeySWNKPMFNSJBLIH-UHFFFAOYSA-N
XLogP2.42
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate
CID 112543541
1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112544166
2-[3-(cyclobutylmethylamino)-5-(4-methylphenyl)piperidin-1-yl]acetonitrile
CID 83997512
methyl 2-[1-(cyanomethyl)-5-(ethoxycarbonylamino)piperidin-3-yl]acetate
CID 112544170
methyl 1-(cyanomethyl)-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylate
CID 112545120
ethyl N-[5-methyl-1-[(4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 112543749
benzyl N-[1-(cyanomethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545113
methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate
CID 112543535
methyl N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]carbamate
CID 112543520
N-[1-methyl-5-(4-methylphenyl)piperidin-3-yl]acetamide
CID 112541665
methyl 2-[1-(cyanomethyl)-5-(methoxycarbonylamino)piperidin-3-yl]acetate
CID 112543529
2-[3-(cyclopropylamino)-5-(3-methylphenyl)piperidin-1-yl]acetonitrile
CID 83991978

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate (CID 112544182) is ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate is CCOC(=O)NC1CC(c2ccc(C)cc2)CN(CC#N)C1.
What is the InChIKey of ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate?
The InChIKey is SWNKPMFNSJBLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-22-17(21)19-16-10-15(11-20(12-16)9-8-18)14-6-4-13(2)5-7-14/h4-7,15-16H,3,9-12H2,1-2H3,(H,19,21).
What are the key properties of ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate?
ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(cyanomethyl)-5-(4-methylphenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 112544182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).