dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate

C21H22N2O5 — CID 168570732

IUPACdimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate
SMILESCCN(C(=O)c1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C21H22N2O5/c1-4-23(17-8-6-5-7-9-17)20(25)15-10-12-16(13-11-15)22-18(21(26)28-3)14-19(24)27-2/h5-14,22H,4H2,1-3H3/b18-14+
InChIKeyCOMVOKDKIDDJTN-NBVRZTHBSA-N
MW382.42 g/mol
LogP3.00
Rot. Bonds7

About dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate

dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate (PubChem CID 168570732) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate
PubChem CID168570732
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namedimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate
SMILESCCN(C(=O)c1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C21H22N2O5/c1-4-23(17-8-6-5-7-9-17)20(25)15-10-12-16(13-11-15)22-18(21(26)28-3)14-19(24)27-2/h5-14,22H,4H2,1-3H3/b18-14+
InChIKeyCOMVOKDKIDDJTN-NBVRZTHBSA-N
XLogP3.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-ethyl-1-N,4-N-diphenylbenzene-1,4-dicarboxamide
CID 109049216
4-[(2-cyanoacetyl)amino]-N-ethyl-N-phenylbenzamide
CID 168520814
N-ethyl-4-[[2-(ethylamino)acetyl]amino]-N-phenylbenzamide
CID 54820940
N-ethyl-4-[[2-(4-methoxyanilino)acetyl]amino]-N-phenylbenzamide
CID 54812554
N-[4-[ethyl(phenyl)carbamoyl]phenyl]-2-methylbenzamide
CID 1243669
methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17229908
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
5-bromo-N-[4-[ethyl(phenyl)carbamoyl]phenyl]-2-methoxybenzamide
CID 17229681
dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate
CID 168568188
4-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 54817927
N-[4-[ethyl(phenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 2981018
dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate
CID 168568093

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate (CID 168570732) is dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate is CCN(C(=O)c1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1)c1ccccc1.
What is the InChIKey of dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate?
The InChIKey is COMVOKDKIDDJTN-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-23(17-8-6-5-7-9-17)20(25)15-10-12-16(13-11-15)22-18(21(26)28-3)14-19(24)27-2/h5-14,22H,4H2,1-3H3/b18-14+.
What are the key properties of dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate has a molecular weight of 382.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[ethyl(phenyl)carbamoyl]anilino]but-2-enedioate is sourced from PubChem (CID 168570732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).