(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H26N2O6 — CID 7936437

IUPAC(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C22H26N2O6/c1-24(14-20(25)23-16-7-6-8-17(13-16)27-2)21(26)10-9-15-11-18(28-3)22(30-5)19(12-15)29-4/h6-13H,14H2,1-5H3,(H,23,25)/b10-9+
InChIKeyJRXQEFKULZHLAQ-MDZDMXLPSA-N
MW414.46 g/mol
LogP2.83
Rot. Bonds9

About (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 7936437) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID7936437
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C22H26N2O6/c1-24(14-20(25)23-16-7-6-8-17(13-16)27-2)21(26)10-9-15-11-18(28-3)22(30-5)19(12-15)29-4/h6-13H,14H2,1-5H3,(H,23,25)/b10-9+
InChIKeyJRXQEFKULZHLAQ-MDZDMXLPSA-N
XLogP2.83
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.83
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

(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9418815
(E)-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43010379
(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9429104
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 7936435
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605262
methyl N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 47129052
N-(3-methoxyphenyl)-2-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]-methylamino]acetamide
CID 18170716
(E)-3-(3-methoxyphenyl)-N-[3-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359675
(E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9439176
(E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9441423
(E)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30253911
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 47255947

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 7936437) is (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is JRXQEFKULZHLAQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-24(14-20(25)23-16-7-6-8-17(13-16)27-2)21(26)10-9-15-11-18(28-3)22(30-5)19(12-15)29-4/h6-13H,14H2,1-5H3,(H,23,25)/b10-9+.
What are the key properties of (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 414.46 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7936437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).