methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate

C15H19N3O2 — CID 3019712

IUPACmethyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C#N)(Nc2ccccc2)C(C)C1
InChIInChI=1S/C15H19N3O2/c1-12-10-18(14(19)20-2)9-8-15(12,11-16)17-13-6-4-3-5-7-13/h3-7,12,17H,8-10H2,1-2H3
InChIKeyAOEIBPYCEZZLSX-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.47
Rot. Bonds2

About methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate

methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate (PubChem CID 3019712) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate
PubChem CID3019712
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C#N)(Nc2ccccc2)C(C)C1
InChIInChI=1S/C15H19N3O2/c1-12-10-18(14(19)20-2)9-8-15(12,11-16)17-13-6-4-3-5-7-13/h3-7,12,17H,8-10H2,1-2H3
InChIKeyAOEIBPYCEZZLSX-UHFFFAOYSA-N
XLogP2.47
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate?
The IUPAC name of methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate (CID 3019712) is methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate?
The canonical SMILES for methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate is COC(=O)N1CCC(C#N)(Nc2ccccc2)C(C)C1.
What is the InChIKey of methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate?
The InChIKey is AOEIBPYCEZZLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-12-10-18(14(19)20-2)9-8-15(12,11-16)17-13-6-4-3-5-7-13/h3-7,12,17H,8-10H2,1-2H3.
What are the key properties of methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate?
methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-4-cyano-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 3019712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).