(E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide

C20H20ClN3O3 — CID 9409762

IUPAC(E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H20ClN3O3/c1-24(14-19(26)23-17-10-6-5-9-16(17)21)20(27)13-22-18(25)12-11-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,22,25)(H,23,26)/b12-11+
InChIKeyYYLFLOHSNIKYMS-VAWYXSNFSA-N
MW385.85 g/mol
LogP2.57
Rot. Bonds7

About (E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 9409762) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID9409762
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H20ClN3O3/c1-24(14-19(26)23-17-10-6-5-9-16(17)21)20(27)13-22-18(25)12-11-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,22,25)(H,23,26)/b12-11+
InChIKeyYYLFLOHSNIKYMS-VAWYXSNFSA-N
XLogP2.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroanilino)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 37471792
2-anilino-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 37229214
N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-2-fluorobenzamide
CID 9409680
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2,3-dimethylanilino)-N-methylacetamide
CID 26505954
N-[2-(2-chloroanilino)-2-oxoethyl]-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-methylacetamide
CID 9306428
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 31970765
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-benzamidoacetate
CID 7783318
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 9145607
N-[2-(2-chloroanilino)-2-oxoethyl]-N,2,2-trimethylpropanamide
CID 31971689
cis-(1S,2R)-N-[2-(2-chloroanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 38635337
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 7851347
N-(2-chlorophenyl)-2-[methyl-[2-(2,4,6-trimethylphenyl)sulfanylacetyl]amino]acetamide
CID 7799529

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 9409762) is (E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)CNC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is YYLFLOHSNIKYMS-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-24(14-19(26)23-17-10-6-5-9-16(17)21)20(27)13-22-18(25)12-11-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,22,25)(H,23,26)/b12-11+.
What are the key properties of (E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 385.85 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 9409762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).