ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate

C25H27N3O3 — CID 108831170

IUPACethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\N(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H27N3O3/c1-2-31-25(30)21-13-15-27(16-14-21)24(29)22(17-26)19-28(23-11-7-4-8-12-23)18-20-9-5-3-6-10-20/h3-12,19,21H,2,13-16,18H2,1H3/b22-19-
InChIKeyFAIBKKAHXOTYHV-QOCHGBHMSA-N
MW417.51 g/mol
LogP3.90
Rot. Bonds7

About ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108831170) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
PubChem CID108831170
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nameethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\N(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H27N3O3/c1-2-31-25(30)21-13-15-27(16-14-21)24(29)22(17-26)19-28(23-11-7-4-8-12-23)18-20-9-5-3-6-10-20/h3-12,19,21H,2,13-16,18H2,1H3/b22-19-
InChIKeyFAIBKKAHXOTYHV-QOCHGBHMSA-N
XLogP3.90
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
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

1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832281
(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108838225
(Z)-3-(N-benzylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819996
ethyl 1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108831242
ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831281
ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831251
ethyl 1-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108830995
ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831020
ethyl 1-[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831144
ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831217
ethyl 1-[(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108831221

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate (CID 108831170) is ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C(C#N)=C\N(Cc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is FAIBKKAHXOTYHV-QOCHGBHMSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-31-25(30)21-13-15-27(16-14-21)24(29)22(17-26)19-28(23-11-7-4-8-12-23)18-20-9-5-3-6-10-20/h3-12,19,21H,2,13-16,18H2,1H3/b22-19-.
What are the key properties of ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108831170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).