(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide

C18H16ClN3O2 — CID 108839639

IUPAC(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
SMILESCOc1cccc(N/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H16ClN3O2/c1-24-17-4-2-3-16(9-17)21-12-14(10-20)18(23)22-11-13-5-7-15(19)8-6-13/h2-9,12,21H,11H2,1H3,(H,22,23)/b14-12-
InChIKeyXIHBYOKKUBQRKE-OWBHPGMISA-N
MW341.80 g/mol
LogP3.48
Rot. Bonds6

About (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide

(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide (PubChem CID 108839639) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
PubChem CID108839639
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
SMILESCOc1cccc(N/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H16ClN3O2/c1-24-17-4-2-3-16(9-17)21-12-14(10-20)18(23)22-11-13-5-7-15(19)8-6-13/h2-9,12,21H,11H2,1H3,(H,22,23)/b14-12-
InChIKeyXIHBYOKKUBQRKE-OWBHPGMISA-N
XLogP3.48
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839732
(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108854494
(Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839617
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108839816
(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840948
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108839756
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108839715
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-N-benzyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108842100
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108839743

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide (CID 108839639) is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide is COc1cccc(N/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The InChIKey is XIHBYOKKUBQRKE-OWBHPGMISA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-24-17-4-2-3-16(9-17)21-12-14(10-20)18(23)22-11-13-5-7-15(19)8-6-13/h2-9,12,21H,11H2,1H3,(H,22,23)/b14-12-.
What are the key properties of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide has a molecular weight of 341.80 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide is sourced from PubChem (CID 108839639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).