[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate

C20H22N2O4 — CID 108537513

IUPAC[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H22N2O4/c1-13-7-8-17(11-14(13)2)20(25)22-10-9-21-19(24)16-5-4-6-18(12-16)26-15(3)23/h4-8,11-12H,9-10H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyBKINVQGPUAFIHM-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.39
Rot. Bonds6

About [3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate

[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate (PubChem CID 108537513) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
PubChem CID108537513
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H22N2O4/c1-13-7-8-17(11-14(13)2)20(25)22-10-9-21-19(24)16-5-4-6-18(12-16)26-15(3)23/h4-8,11-12H,9-10H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyBKINVQGPUAFIHM-UHFFFAOYSA-N
XLogP2.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.39
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

N-[2-[(3-methoxybenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108539237
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate
CID 108570460
[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929458
[3-[2-[(3,4,5-triethoxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108926915
[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926944
[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108537502
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108541876
[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
CID 108537486
[3-[3-[(2-hydroxybenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929360

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate (CID 108537513) is [3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCNC(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of [3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate?
The InChIKey is BKINVQGPUAFIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-7-8-17(11-14(13)2)20(25)22-10-9-21-19(24)16-5-4-6-18(12-16)26-15(3)23/h4-8,11-12H,9-10H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of [3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate?
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate has a molecular weight of 354.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108537513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).