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

C23H25N3O3 — CID 73260157

IUPACethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1
InChIInChI=1S/C23H25N3O3/c1-4-26(5-2)19-13-11-17(12-14-19)15-18(16-24)22(27)25-21-10-8-7-9-20(21)23(28)29-6-3/h7-15H,4-6H2,1-3H3,(H,25,27)
InChIKeyIEWAGAKRBLGQIS-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.26
Rot. Bonds8

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

ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 73260157) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate
PubChem CID73260157
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1
InChIInChI=1S/C23H25N3O3/c1-4-26(5-2)19-13-11-17(12-14-19)15-18(16-24)22(27)25-21-10-8-7-9-20(21)23(28)29-6-3/h7-15H,4-6H2,1-3H3,(H,25,27)
InChIKeyIEWAGAKRBLGQIS-UHFFFAOYSA-N
XLogP4.26
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 3980372
ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
CID 705015
ethyl 2-[[(Z)-2-cyano-3-[4-(dimethylamino)anilino]prop-2-enoyl]amino]benzoate
CID 108827075
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
ethyl 2-[[(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2130624
methyl 2-[[(Z)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]benzoate
CID 22302129
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 2344117
2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 4575288
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827083
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate (CID 73260157) is ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1.
What is the InChIKey of ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate?
The InChIKey is IEWAGAKRBLGQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-4-26(5-2)19-13-11-17(12-14-19)15-18(16-24)22(27)25-21-10-8-7-9-20(21)23(28)29-6-3/h7-15H,4-6H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate?
ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 391.47 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 73260157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).