methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate

C23H25N3O4 — CID 108847867

IUPACmethyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H25N3O4/c1-5-30-21-11-6-15(2)12-20(21)16(3)26-22(27)18(13-24)14-25-19-9-7-17(8-10-19)23(28)29-4/h6-12,14,16,25H,5H2,1-4H3,(H,26,27)/b18-14-
InChIKeySTHGDQRDLFTNEV-JXAWBTAJSA-N
MW407.47 g/mol
LogP3.88
Rot. Bonds8

About methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate

methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108847867) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108847867
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H25N3O4/c1-5-30-21-11-6-15(2)12-20(21)16(3)26-22(27)18(13-24)14-25-19-9-7-17(8-10-19)23(28)29-4/h6-12,14,16,25H,5H2,1-4H3,(H,26,27)/b18-14-
InChIKeySTHGDQRDLFTNEV-JXAWBTAJSA-N
XLogP3.88
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide
CID 108847665
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108847799
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847963
(Z)-3-(2-chloroanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847673
(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847917
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108847730
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847956
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(4-ethylphenyl)ethylamino]prop-2-enamide
CID 108847738
(Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847834
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(furan-2-ylmethylamino)prop-2-enamide
CID 108847778
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845498
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847998

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate (CID 108847867) is methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate is CCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is STHGDQRDLFTNEV-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-30-21-11-6-15(2)12-20(21)16(3)26-22(27)18(13-24)14-25-19-9-7-17(8-10-19)23(28)29-4/h6-12,14,16,25H,5H2,1-4H3,(H,26,27)/b18-14-.
What are the key properties of methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate?
methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 407.47 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108847867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).