4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione

C19H18N2O5 — CID 2534232

IUPAC4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione
SMILESCOc1ccc(CCC(=O)N2C(=O)c3cccc(N)c3C2=O)cc1OC
InChIInChI=1S/C19H18N2O5/c1-25-14-8-6-11(10-15(14)26-2)7-9-16(22)21-18(23)12-4-3-5-13(20)17(12)19(21)24/h3-6,8,10H,7,9,20H2,1-2H3
InChIKeyULALKUXSARNSJM-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.04
Rot. Bonds5

About 4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione

4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione (PubChem CID 2534232) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione
PubChem CID2534232
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione
SMILESCOc1ccc(CCC(=O)N2C(=O)c3cccc(N)c3C2=O)cc1OC
InChIInChI=1S/C19H18N2O5/c1-25-14-8-6-11(10-15(14)26-2)7-9-16(22)21-18(23)12-4-3-5-13(20)17(12)19(21)24/h3-6,8,10H,7,9,20H2,1-2H3
InChIKeyULALKUXSARNSJM-UHFFFAOYSA-N
XLogP2.04
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
4-amino-2-[2-[(2-methylpropan-2-yl)oxy]acetyl]isoindole-1,3-dione
CID 115949870
2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione
CID 175451304
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985
3-(3,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)propanamide
CID 19220644
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 29139498
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
CID 18370867
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 4863732
3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
CID 10685995
prop-2-enyl 4-[3-(3,4-dimethoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 108569790

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione (CID 2534232) is 4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione is COc1ccc(CCC(=O)N2C(=O)c3cccc(N)c3C2=O)cc1OC.
What is the InChIKey of 4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione?
The InChIKey is ULALKUXSARNSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-25-14-8-6-11(10-15(14)26-2)7-9-16(22)21-18(23)12-4-3-5-13(20)17(12)19(21)24/h3-6,8,10H,7,9,20H2,1-2H3.
What are the key properties of 4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione?
4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione has a molecular weight of 354.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(3,4-dimethoxyphenyl)propanoyl]isoindole-1,3-dione is sourced from PubChem (CID 2534232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).