(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide

C23H25N3O6 — CID 55351800

IUPAC(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCCNC(=O)COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C23H25N3O6/c1-5-25-22(27)14-32-19-8-6-15(11-20(19)30-3)10-16(13-24)23(28)26-17-7-9-18(29-2)21(12-17)31-4/h6-12H,5,14H2,1-4H3,(H,25,27)(H,26,28)/b16-10+
InChIKeyXKVNAZJNRSVWAS-MHWRWJLKSA-N
MW439.47 g/mol
LogP2.77
Rot. Bonds10

About (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide

(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 55351800) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
PubChem CID55351800
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
SMILESCCNC(=O)COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C23H25N3O6/c1-5-25-22(27)14-32-19-8-6-15(11-20(19)30-3)10-16(13-24)23(28)26-17-7-9-18(29-2)21(12-17)31-4/h6-12H,5,14H2,1-4H3,(H,25,27)(H,26,28)/b16-10+
InChIKeyXKVNAZJNRSVWAS-MHWRWJLKSA-N
XLogP2.77
TPSA118.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 4710809
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1118783
2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 4517064
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2445116
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 2208598
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide (CID 55351800) is (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide is CCNC(=O)COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is XKVNAZJNRSVWAS-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-5-25-22(27)14-32-19-8-6-15(11-20(19)30-3)10-16(13-24)23(28)26-17-7-9-18(29-2)21(12-17)31-4/h6-12H,5,14H2,1-4H3,(H,25,27)(H,26,28)/b16-10+.
What are the key properties of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 439.47 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 55351800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).