[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate

C18H17Br2N3O4 — CID 32959002

IUPAC[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
SMILESCc1cc(Br)c(NC(=O)COC(=O)c2ccc(CNC(N)=O)cc2)c(Br)c1
InChIInChI=1S/C18H17Br2N3O4/c1-10-6-13(19)16(14(20)7-10)23-15(24)9-27-17(25)12-4-2-11(3-5-12)8-22-18(21)26/h2-7H,8-9H2,1H3,(H,23,24)(H3,21,22,26)
InChIKeyLJNKUYSVICWENA-UHFFFAOYSA-N
MW499.16 g/mol
LogP3.48
Rot. Bonds6

About [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate (PubChem CID 32959002) has the molecular formula C18H17Br2N3O4 and a molecular weight of 499.16 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
PubChem CID32959002
Molecular FormulaC18H17Br2N3O4
Molecular Weight499.16 g/mol
Exact Mass496.96
IUPAC Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
SMILESCc1cc(Br)c(NC(=O)COC(=O)c2ccc(CNC(N)=O)cc2)c(Br)c1
InChIInChI=1S/C18H17Br2N3O4/c1-10-6-13(19)16(14(20)7-10)23-15(24)9-27-17(25)12-4-2-11(3-5-12)8-22-18(21)26/h2-7H,8-9H2,1H3,(H,23,24)(H3,21,22,26)
InChIKeyLJNKUYSVICWENA-UHFFFAOYSA-N
XLogP3.48
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.16
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 23796072
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734851
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 42970130
4-[(carbamoylamino)methyl]-N-(3,5-dimethylphenyl)benzamide
CID 29205734
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 29334504
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2379895
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
CID 23999522
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2382796
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate
CID 43018163
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate
CID 2589494

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate?
The IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate (CID 32959002) is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate?
The canonical SMILES for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate is Cc1cc(Br)c(NC(=O)COC(=O)c2ccc(CNC(N)=O)cc2)c(Br)c1.
What is the InChIKey of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate?
The InChIKey is LJNKUYSVICWENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2N3O4/c1-10-6-13(19)16(14(20)7-10)23-15(24)9-27-17(25)12-4-2-11(3-5-12)8-22-18(21)26/h2-7H,8-9H2,1H3,(H,23,24)(H3,21,22,26).
What are the key properties of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate?
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate has a molecular weight of 499.16 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate is sourced from PubChem (CID 32959002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).