ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate

C25H27N3O3 — CID 108823940

IUPACethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H27N3O3/c1-2-31-25(30)21-8-10-23(11-9-21)27-24(29)22(17-26)18-28-14-12-20(13-15-28)16-19-6-4-3-5-7-19/h3-11,18,20H,2,12-16H2,1H3,(H,27,29)/b22-18-
InChIKeyLSFMFHJSLOZWAP-PYCFMQQDSA-N
MW417.51 g/mol
LogP4.16
Rot. Bonds7

About ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108823940) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108823940
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nameethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H27N3O3/c1-2-31-25(30)21-8-10-23(11-9-21)27-24(29)22(17-26)18-28-14-12-20(13-15-28)16-19-6-4-3-5-7-19/h3-11,18,20H,2,12-16H2,1H3,(H,27,29)/b22-18-
InChIKeyLSFMFHJSLOZWAP-PYCFMQQDSA-N
XLogP4.16
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.16
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'}

Analyze ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(Z)-3-(4-benzylpiperidin-1-yl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860707
ethyl 4-[[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108823948
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820583
ethyl 4-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]benzoate
CID 22198151
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857771
ethyl 4-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856531
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825057
ethyl 1-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108856378
ethyl 4-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108817479
ethyl 1-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108856633
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817290
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839559

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate (CID 108823940) is ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is LSFMFHJSLOZWAP-PYCFMQQDSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-31-25(30)21-8-10-23(11-9-21)27-24(29)22(17-26)18-28-14-12-20(13-15-28)16-19-6-4-3-5-7-19/h3-11,18,20H,2,12-16H2,1H3,(H,27,29)/b22-18-.
What are the key properties of ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 417.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108823940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).