(E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C26H27N3O5 — CID 72696073

IUPAC(E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=C/C(=O)Nc3ccc(C)cc3N)cc2OC)cc1
InChIInChI=1S/C26H27N3O5/c1-17-4-11-22(21(27)14-17)29-25(30)13-6-18-5-12-23(24(15-18)33-3)34-16-26(31)28-19-7-9-20(32-2)10-8-19/h4-15H,16,27H2,1-3H3,(H,28,31)(H,29,30)/b13-6+
InChIKeyHEEMOKAUTUKYOF-AWNIVKPZSA-N
MW461.52 g/mol
LogP4.26
Rot. Bonds9

About (E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide

(E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 72696073) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID72696073
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name(E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=C/C(=O)Nc3ccc(C)cc3N)cc2OC)cc1
InChIInChI=1S/C26H27N3O5/c1-17-4-11-22(21(27)14-17)29-25(30)13-6-18-5-12-23(24(15-18)33-3)34-16-26(31)28-19-7-9-20(32-2)10-8-19/h4-15H,16,27H2,1-3H3,(H,28,31)(H,29,30)/b13-6+
InChIKeyHEEMOKAUTUKYOF-AWNIVKPZSA-N
XLogP4.26
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 6489932
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147
2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 6489929
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495445
(E)-3-(3-amino-4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 39423073
(E)-3-(4-acetamidophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 31252704
(E)-N-(2-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 26522932
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 732460
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 26683538
ethyl (E)-3-[4-[[2-[2-(2-methoxy-4-methylphenoxy)acetyl]oxyacetyl]amino]phenyl]prop-2-enoate
CID 18282870
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 72696073) is (E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide is COc1ccc(NC(=O)COc2ccc(/C=C/C(=O)Nc3ccc(C)cc3N)cc2OC)cc1.
What is the InChIKey of (E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is HEEMOKAUTUKYOF-AWNIVKPZSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-17-4-11-22(21(27)14-17)29-25(30)13-6-18-5-12-23(24(15-18)33-3)34-16-26(31)28-19-7-9-20(32-2)10-8-19/h4-15H,16,27H2,1-3H3,(H,28,31)(H,29,30)/b13-6+.
What are the key properties of (E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
(E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 461.52 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-amino-4-methylphenyl)-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 72696073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).