2-[(4-propanoylanilino)methyl]isoindole-1,3-dione

C18H16N2O3 — CID 134086677

IUPAC2-[(4-propanoylanilino)methyl]isoindole-1,3-dione
SMILESCCC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H16N2O3/c1-2-16(21)12-7-9-13(10-8-12)19-11-20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,19H,2,11H2,1H3
InChIKeyVVQPBNLGHFWCML-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.94
Rot. Bonds5

About 2-[(4-propanoylanilino)methyl]isoindole-1,3-dione

2-[(4-propanoylanilino)methyl]isoindole-1,3-dione (PubChem CID 134086677) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[(4-propanoylanilino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-propanoylanilino)methyl]isoindole-1,3-dione
PubChem CID134086677
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-[(4-propanoylanilino)methyl]isoindole-1,3-dione
SMILESCCC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H16N2O3/c1-2-16(21)12-7-9-13(10-8-12)19-11-20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,19H,2,11H2,1H3
InChIKeyVVQPBNLGHFWCML-UHFFFAOYSA-N
XLogP2.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate
CID 4105458
2-[(4-hexylanilino)methyl]isoindole-1,3-dione
CID 3095699
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624573
diethyl (2S)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624572
2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione
CID 708373
2-(1,3-dioxoisoindol-2-yl)-N-[4-(ethylamino)phenyl]acetamide
CID 23824241
N-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]phenyl]hexanamide
CID 7960039
2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
CID 1373043
1-[4-(2-hydroxyphenyl)phenyl]propan-1-one
CID 19877656
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
CID 9326697
4-[(2-oxobenzo[cd]indol-1-yl)methylamino]benzoic acid
CID 4739341

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propanoylanilino)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-propanoylanilino)methyl]isoindole-1,3-dione (CID 134086677) is 2-[(4-propanoylanilino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-propanoylanilino)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-propanoylanilino)methyl]isoindole-1,3-dione is CCC(=O)c1ccc(NCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-propanoylanilino)methyl]isoindole-1,3-dione?
The InChIKey is VVQPBNLGHFWCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-2-16(21)12-7-9-13(10-8-12)19-11-20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,19H,2,11H2,1H3.
What are the key properties of 2-[(4-propanoylanilino)methyl]isoindole-1,3-dione?
2-[(4-propanoylanilino)methyl]isoindole-1,3-dione has a molecular weight of 308.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propanoylanilino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 134086677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).