[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate

C18H17BrN2O4 — CID 2625552

IUPAC[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C18H17BrN2O4/c1-11-3-8-15(12(2)9-11)20-18(24)21-16(22)10-25-17(23)13-4-6-14(19)7-5-13/h3-9H,10H2,1-2H3,(H2,20,21,22,24)
InChIKeyXHCQEWJCZJPEQJ-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.57
Rot. Bonds4

About [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate (PubChem CID 2625552) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate
PubChem CID2625552
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C18H17BrN2O4/c1-11-3-8-15(12(2)9-11)20-18(24)21-16(22)10-25-17(23)13-4-6-14(19)7-5-13/h3-9H,10H2,1-2H3,(H2,20,21,22,24)
InChIKeyXHCQEWJCZJPEQJ-UHFFFAOYSA-N
XLogP3.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7747785
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557277
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523545
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7768483
2-(2,4-dibromophenoxy)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 2632532
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-iodobenzoate
CID 2509396
[2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate
CID 2625657
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261672
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233751
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193555
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149349
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate (CID 2625552) is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate is Cc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is XHCQEWJCZJPEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-11-3-8-15(12(2)9-11)20-18(24)21-16(22)10-25-17(23)13-4-6-14(19)7-5-13/h3-9H,10H2,1-2H3,(H2,20,21,22,24).
What are the key properties of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate?
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate has a molecular weight of 405.25 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 2625552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).