1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone

C13H16N2O2 — CID 70442143

IUPAC1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1cccc(C(C)=O)c1N
InChIInChI=1S/C13H16N2O2/c1-3-7-15-8-12(17)11-6-4-5-10(9(2)16)13(11)14/h3-6,15H,1,7-8,14H2,2H3
InChIKeyCZNKXCZHVJOBKK-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.43
Rot. Bonds6

About 1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone

1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone (PubChem CID 70442143) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone
PubChem CID70442143
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)c1cccc(C(C)=O)c1N
InChIInChI=1S/C13H16N2O2/c1-3-7-15-8-12(17)11-6-4-5-10(9(2)16)13(11)14/h3-6,15H,1,7-8,14H2,2H3
InChIKeyCZNKXCZHVJOBKK-UHFFFAOYSA-N
XLogP1.43
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone
CID 116589872
1-(4-amino-3-pyridinyl)-2-(prop-2-enylamino)ethanone
CID 116589674
N-(3-acetylphenyl)-2-(prop-2-enylamino)acetamide
CID 78908291
1-(2,4-difluorophenyl)-2-(prop-2-enylamino)ethanone
CID 116589743
1-(2-methoxy-3,4-dimethylphenyl)-2-(prop-2-enylamino)ethanone
CID 103434889
1-(2,5-dimethoxyphenyl)-2-(prop-2-enylamino)ethanone
CID 82102263
1-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)ethanone
CID 116589827
1-(4-fluorophenyl)-2-(prop-2-enylamino)ethanone
CID 15982679
2-amino-3-(3-oxobutanoyl)benzoic acid
CID 154106250
1-(3-methyltriazol-4-yl)-2-(prop-2-enylamino)ethanone
CID 114692177
3-amino-2-methyl-N-prop-2-enylbenzamide
CID 28723067
1-[2-amino-3-(dipropylamino)phenyl]ethanone
CID 70335782

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone (CID 70442143) is 1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)c1cccc(C(C)=O)c1N.
What is the InChIKey of 1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone?
The InChIKey is CZNKXCZHVJOBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-7-15-8-12(17)11-6-4-5-10(9(2)16)13(11)14/h3-6,15H,1,7-8,14H2,2H3.
What are the key properties of 1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone?
1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone has a molecular weight of 232.28 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-2-aminophenyl)-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 70442143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).