3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide

C19H16ClN3O2 — CID 152757459

IUPAC3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide
SMILESCCNC(=O)C(/C=N/c1ccc(C#N)cc1)=C(O)c1ccccc1Cl
InChIInChI=1S/C19H16ClN3O2/c1-2-22-19(25)16(18(24)15-5-3-4-6-17(15)20)12-23-14-9-7-13(11-21)8-10-14/h3-10,12,24H,2H2,1H3,(H,22,25)/b18-16?,23-12+
InChIKeyYYHPKKZYAUKDBD-OPLYEPLDSA-N
MW353.81 g/mol
LogP4.02
Rot. Bonds5

About 3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide

3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide (PubChem CID 152757459) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide
PubChem CID152757459
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide
SMILESCCNC(=O)C(/C=N/c1ccc(C#N)cc1)=C(O)c1ccccc1Cl
InChIInChI=1S/C19H16ClN3O2/c1-2-22-19(25)16(18(24)15-5-3-4-6-17(15)20)12-23-14-9-7-13(11-21)8-10-14/h3-10,12,24H,2H2,1H3,(H,22,25)/b18-16?,23-12+
InChIKeyYYHPKKZYAUKDBD-OPLYEPLDSA-N
XLogP4.02
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide
CID 152757467
2-[(4-ethynylphenyl)iminomethyl]-3-hydroxy-3-naphthalen-1-yl-N-propylprop-2-enamide
CID 149436717
ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
CID 135611085
tert-butyl 3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]prop-2-enoate;tert-butyl 3-(2-chlorophenyl)-3-oxopropanoate
CID 173161903
(Z)-2-cyano-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 70588049
2-chloro-N-[1-(4-cyanophenyl)ethylideneamino]benzamide
CID 5254182
3-chloro-N-[(4-cyanophenyl)methyl]-2-methylbenzamide
CID 107096765
N'-(4-cyanophenyl)-N-hydroxymethanimidamide
CID 20763402
1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111175003
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111883195
2-chloro-N-[1-[(4-cyanophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 134035358

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide (CID 152757459) is 3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide is CCNC(=O)C(/C=N/c1ccc(C#N)cc1)=C(O)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide?
The InChIKey is YYHPKKZYAUKDBD-OPLYEPLDSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-2-22-19(25)16(18(24)15-5-3-4-6-17(15)20)12-23-14-9-7-13(11-21)8-10-14/h3-10,12,24H,2H2,1H3,(H,22,25)/b18-16?,23-12+.
What are the key properties of 3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide?
3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide has a molecular weight of 353.81 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide is sourced from PubChem (CID 152757459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).