(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide

C20H20ClN3O3 — CID 108860789

IUPAC(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C20H20ClN3O3/c1-3-26-18-10-9-17(11-19(18)27-4-2)23-13-14(12-22)20(25)24-16-7-5-15(21)6-8-16/h5-11,13,23H,3-4H2,1-2H3,(H,24,25)/b14-13-
InChIKeyPWHMSYMQCOIRAF-YPKPFQOOSA-N
MW385.85 g/mol
LogP4.60
Rot. Bonds8

About (Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide

(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide (PubChem CID 108860789) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
PubChem CID108860789
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C20H20ClN3O3/c1-3-26-18-10-9-17(11-19(18)27-4-2)23-13-14(12-22)20(25)24-16-7-5-15(21)6-8-16/h5-11,13,23H,3-4H2,1-2H3,(H,24,25)/b14-13-
InChIKeyPWHMSYMQCOIRAF-YPKPFQOOSA-N
XLogP4.60
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108859488
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide
CID 108858599
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-propylprop-2-enamide
CID 108820292
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855720
(Z)-3-(3-chloroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855593
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 2213184
(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108840387
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871023
(Z)-N-(4-chlorophenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108860844
methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108860971
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126224260

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide (CID 108860789) is (Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide is CCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc1OCC.
What is the InChIKey of (Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
The InChIKey is PWHMSYMQCOIRAF-YPKPFQOOSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-3-26-18-10-9-17(11-19(18)27-4-2)23-13-14(12-22)20(25)24-16-7-5-15(21)6-8-16/h5-11,13,23H,3-4H2,1-2H3,(H,24,25)/b14-13-.
What are the key properties of (Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide?
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide has a molecular weight of 385.85 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide is sourced from PubChem (CID 108860789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).