(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C20H20ClN3O4 — CID 108836283

IUPAC(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2cc(Cl)ccc2O)cc1OC
InChIInChI=1S/C20H20ClN3O4/c1-27-18-6-3-13(9-19(18)28-2)7-8-23-20(26)14(11-22)12-24-16-10-15(21)4-5-17(16)25/h3-6,9-10,12,24-25H,7-8H2,1-2H3,(H,23,26)/b14-12-
InChIKeyOBOYDBBNLDYGPS-OWBHPGMISA-N
MW401.85 g/mol
LogP3.24
Rot. Bonds8

About (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108836283) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID108836283
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2cc(Cl)ccc2O)cc1OC
InChIInChI=1S/C20H20ClN3O4/c1-27-18-6-3-13(9-19(18)28-2)7-8-23-20(26)14(11-22)12-24-16-10-15(21)4-5-17(16)25/h3-6,9-10,12,24-25H,7-8H2,1-2H3,(H,23,26)/b14-12-
InChIKeyOBOYDBBNLDYGPS-OWBHPGMISA-N
XLogP3.24
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829120
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 2389556
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108836161
(Z)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide
CID 108836388
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108836151
(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide
CID 108837029
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108836492
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836498
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 108836283) is (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\Nc2cc(Cl)ccc2O)cc1OC.
What is the InChIKey of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is OBOYDBBNLDYGPS-OWBHPGMISA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-27-18-6-3-13(9-19(18)28-2)7-8-23-20(26)14(11-22)12-24-16-10-15(21)4-5-17(16)25/h3-6,9-10,12,24-25H,7-8H2,1-2H3,(H,23,26)/b14-12-.
What are the key properties of (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 401.85 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108836283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).