[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate

C21H24N2O4 — CID 108537502

IUPAC[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)CCc2ccc(C)cc2)c1
InChIInChI=1S/C21H24N2O4/c1-15-6-8-17(9-7-15)10-11-20(25)22-12-13-23-21(26)18-4-3-5-19(14-18)27-16(2)24/h3-9,14H,10-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeySAKXRYWQOGBTEI-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.40
Rot. Bonds8

About [3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate

[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate (PubChem CID 108537502) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
PubChem CID108537502
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)CCc2ccc(C)cc2)c1
InChIInChI=1S/C21H24N2O4/c1-15-6-8-17(9-7-15)10-11-20(25)22-12-13-23-21(26)18-4-3-5-19(14-18)27-16(2)24/h3-9,14H,10-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeySAKXRYWQOGBTEI-UHFFFAOYSA-N
XLogP2.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.40
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'}

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Related Compounds

[3-[2-[3-(2-fluorophenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108926954
3-acetamido-N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]benzamide
CID 108541864
[3-[3-[3-(3,4-dimethoxyphenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
CID 108929432
N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]benzamide
CID 24660004
[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
CID 108537486
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
[3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
CID 108929475
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
phenyl N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]carbamate
CID 108574231
[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926944
[3-[[3-[[2-(4-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927917

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate (CID 108537502) is [3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCNC(=O)CCc2ccc(C)cc2)c1.
What is the InChIKey of [3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate?
The InChIKey is SAKXRYWQOGBTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15-6-8-17(9-7-15)10-11-20(25)22-12-13-23-21(26)18-4-3-5-19(14-18)27-16(2)24/h3-9,14H,10-13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of [3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate?
[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate has a molecular weight of 368.43 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108537502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).