methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate

C22H23N3O5 — CID 7711883

IUPACmethyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1N/C=C(\C#N)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H23N3O5/c1-28-19-11-17(22(27)30-3)18(12-20(19)29-2)25-14-16(13-23)21(26)24-10-9-15-7-5-4-6-8-15/h4-8,11-12,14,25H,9-10H2,1-3H3,(H,24,26)/b16-14+
InChIKeyIIJMDZXXQIARRG-JQIJEIRASA-N
MW409.44 g/mol
LogP2.67
Rot. Bonds9

About methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate (PubChem CID 7711883) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate
PubChem CID7711883
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namemethyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1N/C=C(\C#N)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H23N3O5/c1-28-19-11-17(22(27)30-3)18(12-20(19)29-2)25-14-16(13-23)21(26)24-10-9-15-7-5-4-6-8-15/h4-8,11-12,14,25H,9-10H2,1-3H3,(H,24,26)/b16-14+
InChIKeyIIJMDZXXQIARRG-JQIJEIRASA-N
XLogP2.67
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate with MolForge

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Related Compounds

(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838867
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829120
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835109
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108836161
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835151
(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 7459702
methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108854450
2-amino-N-[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 108836372
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183866
(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate (CID 7711883) is methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1N/C=C(\C#N)C(=O)NCCc1ccccc1.
What is the InChIKey of methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is IIJMDZXXQIARRG-JQIJEIRASA-N. The full InChI is InChI=1S/C22H23N3O5/c1-28-19-11-17(22(27)30-3)18(12-20(19)29-2)25-14-16(13-23)21(26)24-10-9-15-7-5-4-6-8-15/h4-8,11-12,14,25H,9-10H2,1-3H3,(H,24,26)/b16-14+.
What are the key properties of methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 409.44 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 7711883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).