methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate

C16H19N3O2 — CID 3005089

IUPACmethyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/Nc1ccccc1)N1CCCCC1
InChIInChI=1S/C16H19N3O2/c1-21-16(20)14(12-17)15(19-10-6-3-7-11-19)18-13-8-4-2-5-9-13/h2,4-5,8-9,18H,3,6-7,10-11H2,1H3/b15-14-
InChIKeyXDXQRIITSBUTGK-PFONDFGASA-N
MW285.35 g/mol
LogP2.49
Rot. Bonds4

About methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate

methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate (PubChem CID 3005089) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate
PubChem CID3005089
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namemethyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/Nc1ccccc1)N1CCCCC1
InChIInChI=1S/C16H19N3O2/c1-21-16(20)14(12-17)15(19-10-6-3-7-11-19)18-13-8-4-2-5-9-13/h2,4-5,8-9,18H,3,6-7,10-11H2,1H3/b15-14-
InChIKeyXDXQRIITSBUTGK-PFONDFGASA-N
XLogP2.49
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-anilino-3-(aziridin-1-yl)-2-(2-chlorobenzoyl)prop-2-enenitrile
CID 12614752
2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide
CID 2771542
N-phenyl-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 5101723
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
3-(4-methoxybenzoyl)-N-phenylpiperidine-1-carboxamide
CID 110394709
methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate
CID 10039407
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
2-methoxy-2-methyl-3-oxo-3-[3-(phenylcarbamoyl)piperidin-1-yl]propanoic acid
CID 146135967
1-(4-cyanobenzoyl)-N-phenylpiperidine-3-carboxamide
CID 46657993
1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
CID 46658002
3-N-phenyl-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 42928143
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate?
The IUPAC name of methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate (CID 3005089) is methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate is COC(=O)/C(C#N)=C(/Nc1ccccc1)N1CCCCC1.
What is the InChIKey of methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate?
The InChIKey is XDXQRIITSBUTGK-PFONDFGASA-N. The full InChI is InChI=1S/C16H19N3O2/c1-21-16(20)14(12-17)15(19-10-6-3-7-11-19)18-13-8-4-2-5-9-13/h2,4-5,8-9,18H,3,6-7,10-11H2,1H3/b15-14-.
What are the key properties of methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate?
methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate has a molecular weight of 285.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate is sourced from PubChem (CID 3005089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).