2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide

C22H24N2O2 — CID 773438

IUPAC2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
SMILESCc1cc(C)cc(NC(=O)C(C#N)=Cc2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C22H24N2O2/c1-15(2)14-26-21-7-5-18(6-8-21)12-19(13-23)22(25)24-20-10-16(3)9-17(4)11-20/h5-12,15H,14H2,1-4H3,(H,24,25)
InChIKeyHFUZOZZYRAVPGY-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.88
Rot. Bonds6

About 2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide

2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide (PubChem CID 773438) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
PubChem CID773438
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
SMILESCc1cc(C)cc(NC(=O)C(C#N)=Cc2ccc(OCC(C)C)cc2)c1
InChIInChI=1S/C22H24N2O2/c1-15(2)14-26-21-7-5-18(6-8-21)12-19(13-23)22(25)24-20-10-16(3)9-17(4)11-20/h5-12,15H,14H2,1-4H3,(H,24,25)
InChIKeyHFUZOZZYRAVPGY-UHFFFAOYSA-N
XLogP4.88
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.88
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'}

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Related Compounds

3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668
(Z)-2-cyano-N-(2-iodophenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 2372108
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
(E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126052023
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 99868430
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 19174988
2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2792669
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1182543
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
(E)-2-cyano-N-(4-propan-2-yloxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 19177133
propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 126193043

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide (CID 773438) is 2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide is Cc1cc(C)cc(NC(=O)C(C#N)=Cc2ccc(OCC(C)C)cc2)c1.
What is the InChIKey of 2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide?
The InChIKey is HFUZOZZYRAVPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-15(2)14-26-21-7-5-18(6-8-21)12-19(13-23)22(25)24-20-10-16(3)9-17(4)11-20/h5-12,15H,14H2,1-4H3,(H,24,25).
What are the key properties of 2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide?
2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide has a molecular weight of 348.45 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 773438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).