(E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C19H17N3O4 — CID 162666133

IUPAC(E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(=O)Nc2ccc(C#N)cc2)ccc1O
InChIInChI=1S/C19H17N3O4/c1-26-17-10-13(4-8-16(17)23)5-9-18(24)21-12-19(25)22-15-6-2-14(11-20)3-7-15/h2-10,23H,12H2,1H3,(H,21,24)(H,22,25)/b9-5+
InChIKeyRZUFPBJWVPVXHS-WEVVVXLNSA-N
MW351.36 g/mol
LogP2.04
Rot. Bonds6

About (E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 162666133) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID162666133
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(=O)Nc2ccc(C#N)cc2)ccc1O
InChIInChI=1S/C19H17N3O4/c1-26-17-10-13(4-8-16(17)23)5-9-18(24)21-12-19(25)22-15-6-2-14(11-20)3-7-15/h2-10,23H,12H2,1H3,(H,21,24)(H,22,25)/b9-5+
InChIKeyRZUFPBJWVPVXHS-WEVVVXLNSA-N
XLogP2.04
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide
CID 5321824
N-(4-cyanophenyl)-2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 175433698
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 155521354
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
CID 100917622
benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
CID 102068199
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134131212
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
(E)-N-(5-cyano-2-methoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 49183329
(E)-N-(4-cyanophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 917674

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 162666133) is (E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCC(=O)Nc2ccc(C#N)cc2)ccc1O.
What is the InChIKey of (E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is RZUFPBJWVPVXHS-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-26-17-10-13(4-8-16(17)23)5-9-18(24)21-12-19(25)22-15-6-2-14(11-20)3-7-15/h2-10,23H,12H2,1H3,(H,21,24)(H,22,25)/b9-5+.
What are the key properties of (E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 351.36 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-cyanoanilino)-2-oxoethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 162666133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).