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

C₁₈H₁₇BrN₂O₄ — CID 2625552

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 CID: 2625552
• Molecular Formula: C₁₈H₁₇BrN₂O₄
• Molecular Weight: 405.25 g/mol
• Exact Mass: 404.04
• IUPAC Name: [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate
• SMILES: Cc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(Br)cc2)c(C)c1
• InChI: 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)
• InChIKey: XHCQEWJCZJPEQJ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.25
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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).

Sources

• PubChem CID 2625552 — identifiers, structure, computed properties (public domain)

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