ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate

C24H28N4O3 — CID 108824172

IUPACethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(N(CC)CC)cc2C)cc1
InChIInChI=1S/C24H28N4O3/c1-5-28(6-2)21-12-13-22(17(4)14-21)26-16-19(15-25)23(29)27-20-10-8-18(9-11-20)24(30)31-7-3/h8-14,16,26H,5-7H2,1-4H3,(H,27,29)/b19-16-
InChIKeyKSCZIWVQAIADLH-MNDPQUGUSA-N
MW420.51 g/mol
LogP4.48
Rot. Bonds9

About ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate (PubChem CID 108824172) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate
PubChem CID108824172
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(N(CC)CC)cc2C)cc1
InChIInChI=1S/C24H28N4O3/c1-5-28(6-2)21-12-13-22(17(4)14-21)26-16-19(15-25)23(29)27-20-10-8-18(9-11-20)24(30)31-7-3/h8-14,16,26H,5-7H2,1-4H3,(H,27,29)/b19-16-
InChIKeyKSCZIWVQAIADLH-MNDPQUGUSA-N
XLogP4.48
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(4-methoxyphenyl)prop-2-enamide
CID 108828637
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
CID 108821933
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857959
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride
CID 108855391
ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108827256
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
CID 108824542
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
CID 108829006
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enoyl]amino]benzoate
CID 108824057
(Z)-2-cyano-N-cyclohexyl-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108831610

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate (CID 108824172) is ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(N(CC)CC)cc2C)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate?
The InChIKey is KSCZIWVQAIADLH-MNDPQUGUSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-5-28(6-2)21-12-13-22(17(4)14-21)26-16-19(15-25)23(29)27-20-10-8-18(9-11-20)24(30)31-7-3/h8-14,16,26H,5-7H2,1-4H3,(H,27,29)/b19-16-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate has a molecular weight of 420.51 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108824172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).