(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

C20H20N2O4 — CID 40612303

IUPAC(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C20H20N2O4/c1-13-6-5-7-16(8-13)22-20(23)15(12-21)9-14-10-18(25-3)19(26-4)11-17(14)24-2/h5-11H,1-4H3,(H,22,23)/b15-9+
InChIKeyNCYUMMSTQVMVRP-OQLLNIDSSA-N
MW352.39 g/mol
LogP3.57
Rot. Bonds6

About (E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 40612303) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID40612303
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C20H20N2O4/c1-13-6-5-7-16(8-13)22-20(23)15(12-21)9-14-10-18(25-3)19(26-4)11-17(14)24-2/h5-11H,1-4H3,(H,22,23)/b15-9+
InChIKeyNCYUMMSTQVMVRP-OQLLNIDSSA-N
XLogP3.57
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901
(Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 18530560
(E)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 7515684
2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 18530561
(Z)-2-cyano-N-(3,5-dichlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 2372204
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
2-cyano-3-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 3677507
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (CID 40612303) is (E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)Nc1cccc(C)c1.
What is the InChIKey of (E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is NCYUMMSTQVMVRP-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-6-5-7-16(8-13)22-20(23)15(12-21)9-14-10-18(25-3)19(26-4)11-17(14)24-2/h5-11H,1-4H3,(H,22,23)/b15-9+.
What are the key properties of (E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 352.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 40612303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).