[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate

C18H18N2O4 — CID 8803821

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cccc(NC(N)=O)c2)c1
InChIInChI=1S/C18H18N2O4/c1-11-6-7-12(2)15(8-11)16(21)10-24-17(22)13-4-3-5-14(9-13)20-18(19)23/h3-9H,10H2,1-2H3,(H3,19,20,23)
InChIKeyJNWQJWFRDXSFJZ-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.83
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate (PubChem CID 8803821) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate
PubChem CID8803821
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cccc(NC(N)=O)c2)c1
InChIInChI=1S/C18H18N2O4/c1-11-6-7-12(2)15(8-11)16(21)10-24-17(22)13-4-3-5-14(9-13)20-18(19)23/h3-9H,10H2,1-2H3,(H3,19,20,23)
InChIKeyJNWQJWFRDXSFJZ-UHFFFAOYSA-N
XLogP2.83
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(3-acetylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2336326
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)benzoate
CID 2527120
N-(3-carbamoylphenyl)-2,5-dimethylbenzamide
CID 17394434
(4-methylphenyl) 3-(carbamoylamino)benzoate
CID 47098186
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
methyl 3-(carbamoylamino)benzoate
CID 2822841
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823626
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 9229077
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8803868
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2513375
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate (CID 8803821) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate is Cc1ccc(C)c(C(=O)COC(=O)c2cccc(NC(N)=O)c2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate?
The InChIKey is JNWQJWFRDXSFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11-6-7-12(2)15(8-11)16(21)10-24-17(22)13-4-3-5-14(9-13)20-18(19)23/h3-9H,10H2,1-2H3,(H3,19,20,23).
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate has a molecular weight of 326.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(carbamoylamino)benzoate is sourced from PubChem (CID 8803821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).