N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide

C13H15NO2 — CID 139018868

IUPACN-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)c(C(C)=O)c(C)c1
InChIInChI=1S/C13H15NO2/c1-5-12(16)14-11-6-8(2)13(10(4)15)9(3)7-11/h5-7H,1H2,2-4H3,(H,14,16)
InChIKeyGTKRXSSFNZYGJD-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.63
Rot. Bonds3

About N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide

N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide (PubChem CID 139018868) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide
PubChem CID139018868
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC NameN-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)c(C(C)=O)c(C)c1
InChIInChI=1S/C13H15NO2/c1-5-12(16)14-11-6-8(2)13(10(4)15)9(3)7-11/h5-7H,1H2,2-4H3,(H,14,16)
InChIKeyGTKRXSSFNZYGJD-UHFFFAOYSA-N
XLogP2.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3-methylphenyl)prop-2-enamide
CID 90104581
N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide
CID 82506736
N-[4-(aminomethyl)-3-methylphenyl]prop-2-enamide
CID 82504711
N-(4-acetyl-3,5-dimethylphenyl)acetamide;N-[4-(2-bromoacetyl)-3,5-dimethylphenyl]acetamide
CID 158943611
N-(3-cyano-5-methylphenyl)prop-2-enamide
CID 131071648
N-[3-(aminomethyl)-5-methylphenyl]prop-2-enamide
CID 131209369
N-(4-hydroxy-2,6-dimethylphenyl)prop-2-enamide
CID 151343471
N-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 174817495
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
N-(4-acetamido-3-methylphenyl)-3-(prop-2-enoylamino)benzamide
CID 176973912
3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid
CID 178084000
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide (CID 139018868) is N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide is C=CC(=O)Nc1cc(C)c(C(C)=O)c(C)c1.
What is the InChIKey of N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide?
The InChIKey is GTKRXSSFNZYGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-5-12(16)14-11-6-8(2)13(10(4)15)9(3)7-11/h5-7H,1H2,2-4H3,(H,14,16).
What are the key properties of N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide?
N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide has a molecular weight of 217.27 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 139018868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).