[3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate

C21H23ClN2O4 — CID 108929475

IUPAC[3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCCNC(=O)CCc2ccccc2Cl)c1
InChIInChI=1S/C21H23ClN2O4/c1-15(25)28-18-8-4-7-17(14-18)21(27)24-13-5-12-23-20(26)11-10-16-6-2-3-9-19(16)22/h2-4,6-9,14H,5,10-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyXUQHXOYVIBZTAA-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.13
Rot. Bonds9

About [3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate

[3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate (PubChem CID 108929475) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is [3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
PubChem CID108929475
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name[3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCCNC(=O)CCc2ccccc2Cl)c1
InChIInChI=1S/C21H23ClN2O4/c1-15(25)28-18-8-4-7-17(14-18)21(27)24-13-5-12-23-20(26)11-10-16-6-2-3-9-19(16)22/h2-4,6-9,14H,5,10-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyXUQHXOYVIBZTAA-UHFFFAOYSA-N
XLogP3.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[3-[3-(2-chlorophenyl)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-(2-fluorophenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108926954
[3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
CID 108929432
[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108537502
[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
CID 108537486
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
[3-[3-[(2-hydroxybenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929360
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926944
[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929458
[3-[[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927489
[3-[[3-[[2-(2-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927910
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate (CID 108929475) is [3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCCNC(=O)CCc2ccccc2Cl)c1.
What is the InChIKey of [3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate?
The InChIKey is XUQHXOYVIBZTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-15(25)28-18-8-4-7-17(14-18)21(27)24-13-5-12-23-20(26)11-10-16-6-2-3-9-19(16)22/h2-4,6-9,14H,5,10-13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of [3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate?
[3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate has a molecular weight of 402.88 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108929475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).