(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C18H17N3O3 — CID 108840720

IUPAC(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\Nc2ccccc2O)cc1
InChIInChI=1S/C18H17N3O3/c1-24-15-8-6-13(7-9-15)11-21-18(23)14(10-19)12-20-16-4-2-3-5-17(16)22/h2-9,12,20,22H,11H2,1H3,(H,21,23)/b14-12-
InChIKeyLQZFSIOHYZVGPJ-OWBHPGMISA-N
MW323.35 g/mol
LogP2.54
Rot. Bonds6

About (Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 108840720) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID108840720
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\Nc2ccccc2O)cc1
InChIInChI=1S/C18H17N3O3/c1-24-15-8-6-13(7-9-15)11-21-18(23)14(10-19)12-20-16-4-2-3-5-17(16)22/h2-9,12,20,22H,11H2,1H3,(H,21,23)/b14-12-
InChIKeyLQZFSIOHYZVGPJ-OWBHPGMISA-N
XLogP2.54
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840690
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108840637
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840691
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838826
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840827
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108840711
(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108842160
(Z)-2-cyano-3-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124626592
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840740
(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
CID 108842324
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838994
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840717

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 108840720) is (Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\Nc2ccccc2O)cc1.
What is the InChIKey of (Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is LQZFSIOHYZVGPJ-OWBHPGMISA-N. The full InChI is InChI=1S/C18H17N3O3/c1-24-15-8-6-13(7-9-15)11-21-18(23)14(10-19)12-20-16-4-2-3-5-17(16)22/h2-9,12,20,22H,11H2,1H3,(H,21,23)/b14-12-.
What are the key properties of (Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 323.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 108840720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).