(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide

C22H25ClN2O4 — CID 9417145

IUPAC(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H25ClN2O4/c1-4-13-29-19-11-5-16(14-20(19)28-3)6-12-22(27)25(2)15-21(26)24-18-9-7-17(23)8-10-18/h5-12,14H,4,13,15H2,1-3H3,(H,24,26)/b12-6+
InChIKeyOLHFLPCUWOIGET-WUXMJOGZSA-N
MW416.91 g/mol
LogP4.25
Rot. Bonds9

About (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide

(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide (PubChem CID 9417145) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
PubChem CID9417145
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H25ClN2O4/c1-4-13-29-19-11-5-16(14-20(19)28-3)6-12-22(27)25(2)15-21(26)24-18-9-7-17(23)8-10-18/h5-12,14H,4,13,15H2,1-3H3,(H,24,26)/b12-6+
InChIKeyOLHFLPCUWOIGET-WUXMJOGZSA-N
XLogP4.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.25
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-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 6218106
(E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9439176
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30253911
(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 7936691
1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9468937
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493413
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185014
(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9440936
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 9493553
(E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43010379

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide (CID 9417145) is (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide is CCCOc1ccc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is OLHFLPCUWOIGET-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-4-13-29-19-11-5-16(14-20(19)28-3)6-12-22(27)25(2)15-21(26)24-18-9-7-17(23)8-10-18/h5-12,14H,4,13,15H2,1-3H3,(H,24,26)/b12-6+.
What are the key properties of (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide?
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 416.91 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 9417145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).