(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide

C20H20Cl2N2O4 — CID 30253911

IUPAC(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C20H20Cl2N2O4/c1-24(12-19(25)23-14-6-7-15(21)16(22)11-14)20(26)9-5-13-4-8-17(27-2)18(10-13)28-3/h4-11H,12H2,1-3H3,(H,23,25)/b9-5+
InChIKeyIQLGVBPKXGKUMH-WEVVVXLNSA-N
MW423.30 g/mol
LogP4.12
Rot. Bonds7

About (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide

(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide (PubChem CID 30253911) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
PubChem CID30253911
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C20H20Cl2N2O4/c1-24(12-19(25)23-14-6-7-15(21)16(22)11-14)20(26)9-5-13-4-8-17(27-2)18(10-13)28-3/h4-11H,12H2,1-3H3,(H,23,25)/b9-5+
InChIKeyIQLGVBPKXGKUMH-WEVVVXLNSA-N
XLogP4.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 30254107
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9418815
(E)-3-(3,4-dichlorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9494338
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 6218106
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9417145
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493413
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493553
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methylprop-2-enamide
CID 9440988
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
N-cyclopropyl-4-[(E)-3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
CID 35678805
(E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43010379
(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 7936691

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide (CID 30253911) is (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide is COc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is IQLGVBPKXGKUMH-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c1-24(12-19(25)23-14-6-7-15(21)16(22)11-14)20(26)9-5-13-4-8-17(27-2)18(10-13)28-3/h4-11H,12H2,1-3H3,(H,23,25)/b9-5+.
What are the key properties of (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide?
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 423.30 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 30253911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).