(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

C17H14ClN3O2 — CID 108855164

IUPAC(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(Cl)cc1)C(=O)Nc1ccccc1O
InChIInChI=1S/C17H14ClN3O2/c18-14-7-5-12(6-8-14)10-20-11-13(9-19)17(23)21-15-3-1-2-4-16(15)22/h1-8,11,20,22H,10H2,(H,21,23)/b13-11-
InChIKeyJOPQPNZGYDCCRO-QBFSEMIESA-N
MW327.77 g/mol
LogP3.18
Rot. Bonds5

About (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (PubChem CID 108855164) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
PubChem CID108855164
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(Cl)cc1)C(=O)Nc1ccccc1O
InChIInChI=1S/C17H14ClN3O2/c18-14-7-5-12(6-8-14)10-20-11-13(9-19)17(23)21-15-3-1-2-4-16(15)22/h1-8,11,20,22H,10H2,(H,21,23)/b13-11-
InChIKeyJOPQPNZGYDCCRO-QBFSEMIESA-N
XLogP3.18
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(benzylamino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855171
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855349
(Z)-N-(3-chloro-2-methylphenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108823571
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855365
(Z)-N-(4-amino-2-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108859331
(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide
CID 108860895
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855430
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108817977
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821597
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (CID 108855164) is (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is N#C/C(=C/NCc1ccc(Cl)cc1)C(=O)Nc1ccccc1O.
What is the InChIKey of (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The InChIKey is JOPQPNZGYDCCRO-QBFSEMIESA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-14-7-5-12(6-8-14)10-20-11-13(9-19)17(23)21-15-3-1-2-4-16(15)22/h1-8,11,20,22H,10H2,(H,21,23)/b13-11-.
What are the key properties of (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide has a molecular weight of 327.77 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 108855164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).