[3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate

C23H28N2O6 — CID 108929432

IUPAC[3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
SMILESCOc1ccc(CCC(=O)NCCCNC(=O)c2cccc(OC(C)=O)c2)cc1OC
InChIInChI=1S/C23H28N2O6/c1-16(26)31-19-7-4-6-18(15-19)23(28)25-13-5-12-24-22(27)11-9-17-8-10-20(29-2)21(14-17)30-3/h4,6-8,10,14-15H,5,9,11-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyBMIAHRABBWRGMM-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.50
Rot. Bonds11

About [3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate

[3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate (PubChem CID 108929432) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is [3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
PubChem CID108929432
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name[3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
SMILESCOc1ccc(CCC(=O)NCCCNC(=O)c2cccc(OC(C)=O)c2)cc1OC
InChIInChI=1S/C23H28N2O6/c1-16(26)31-19-7-4-6-18(15-19)23(28)25-13-5-12-24-22(27)11-9-17-8-10-20(29-2)21(14-17)30-3/h4,6-8,10,14-15H,5,9,11-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyBMIAHRABBWRGMM-UHFFFAOYSA-N
XLogP2.50
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108537502
[3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
CID 108929475
[3-[2-[3-(2-fluorophenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108926954
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540155
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639
[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926846
[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929458
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-2-hydroxybenzamide
CID 108540073

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate (CID 108929432) is [3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate is COc1ccc(CCC(=O)NCCCNC(=O)c2cccc(OC(C)=O)c2)cc1OC.
What is the InChIKey of [3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate?
The InChIKey is BMIAHRABBWRGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-16(26)31-19-7-4-6-18(15-19)23(28)25-13-5-12-24-22(27)11-9-17-8-10-20(29-2)21(14-17)30-3/h4,6-8,10,14-15H,5,9,11-13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of [3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate?
[3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate has a molecular weight of 428.49 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108929432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).