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

C22H23ClN2O2 — CID 2343392

IUPAC(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCC(C)CCOc1ccc(/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H23ClN2O2/c1-16(2)11-12-27-21-9-5-17(6-10-21)13-19(14-24)22(26)25-15-18-3-7-20(23)8-4-18/h3-10,13,16H,11-12,15H2,1-2H3,(H,25,26)/b19-13-
InChIKeyZIXBIJUOPBMYBH-UYRXBGFRSA-N
MW382.89 g/mol
LogP4.99
Rot. Bonds8

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

(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide (PubChem CID 2343392) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
PubChem CID2343392
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCC(C)CCOc1ccc(/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H23ClN2O2/c1-16(2)11-12-27-21-9-5-17(6-10-21)13-19(14-24)22(26)25-15-18-3-7-20(23)8-4-18/h3-10,13,16H,11-12,15H2,1-2H3,(H,25,26)/b19-13-
InChIKeyZIXBIJUOPBMYBH-UYRXBGFRSA-N
XLogP4.99
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4809578
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4816639
(2Z,4R)-4-methyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxohexanenitrile
CID 52532242
(Z)-N-benzyl-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 124628601
4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 3618814
(Z)-2-cyano-3-[4-(3-methylbutoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 78786079
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
2-(4-chlorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 4643696

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide (CID 2343392) is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide is CC(C)CCOc1ccc(/C=C(/C#N)C(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide?
The InChIKey is ZIXBIJUOPBMYBH-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-16(2)11-12-27-21-9-5-17(6-10-21)13-19(14-24)22(26)25-15-18-3-7-20(23)8-4-18/h3-10,13,16H,11-12,15H2,1-2H3,(H,25,26)/b19-13-.
What are the key properties of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide?
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide has a molecular weight of 382.89 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 2343392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).