[3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate

C24H22N2O4 — CID 108927865

IUPAC[3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(NC(=O)CCc3ccccc3)c2)c1
InChIInChI=1S/C24H22N2O4/c1-17(27)30-22-12-5-9-19(15-22)24(29)26-21-11-6-10-20(16-21)25-23(28)14-13-18-7-3-2-4-8-18/h2-12,15-16H,13-14H2,1H3,(H,25,28)(H,26,29)
InChIKeySXLFPSIGPBLOMW-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.44
Rot. Bonds7

About [3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate

[3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate (PubChem CID 108927865) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate
PubChem CID108927865
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2cccc(NC(=O)CCc3ccccc3)c2)c1
InChIInChI=1S/C24H22N2O4/c1-17(27)30-22-12-5-9-19(15-22)24(29)26-21-11-6-10-20(16-21)25-23(28)14-13-18-7-3-2-4-8-18/h2-12,15-16H,13-14H2,1H3,(H,25,28)(H,26,29)
InChIKeySXLFPSIGPBLOMW-UHFFFAOYSA-N
XLogP4.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[3-(4-methoxyphenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate
CID 108927930
N-[3-(3-phenylpropanoylamino)phenyl]-3-propan-2-yloxybenzamide
CID 17222980
[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
[3-[[4-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate
CID 108927732
[3-[[3-[[3-(4-fluorophenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929247
[3-[[3-[[2-(4-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927917
[3-[[3-[[2-(2-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927910
[3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate
CID 108928122
[3-[[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927894
[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927899
[3-[[3-[[2-(2-ethoxyphenoxy)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927830
N-[3-(3-phenylpropanoylamino)phenyl]pyridine-4-carboxamide
CID 17222895

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate (CID 108927865) is [3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2cccc(NC(=O)CCc3ccccc3)c2)c1.
What is the InChIKey of [3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate?
The InChIKey is SXLFPSIGPBLOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-17(27)30-22-12-5-9-19(15-22)24(29)26-21-11-6-10-20(16-21)25-23(28)14-13-18-7-3-2-4-8-18/h2-12,15-16H,13-14H2,1H3,(H,25,28)(H,26,29).
What are the key properties of [3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate?
[3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate has a molecular weight of 402.45 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(3-phenylpropanoylamino)phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108927865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).