(4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate

C17H17BrN2O5 — CID 8803838

IUPAC(4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate
SMILESCOc1cc(COC(=O)c2cccc(NC(N)=O)c2)c(OC)cc1Br
InChIInChI=1S/C17H17BrN2O5/c1-23-14-8-13(18)15(24-2)7-11(14)9-25-16(21)10-4-3-5-12(6-10)20-17(19)22/h3-8H,9H2,1-2H3,(H3,19,20,22)
InChIKeyVOTJOZGVJNKCSO-UHFFFAOYSA-N
MW409.24 g/mol
LogP3.31
Rot. Bonds6

About (4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate

(4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate (PubChem CID 8803838) has the molecular formula C17H17BrN2O5 and a molecular weight of 409.24 g/mol. Its IUPAC name is (4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate.

Molecular Properties

Compound Name(4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate
PubChem CID8803838
Molecular FormulaC17H17BrN2O5
Molecular Weight409.24 g/mol
Exact Mass408.03
IUPAC Name(4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate
SMILESCOc1cc(COC(=O)c2cccc(NC(N)=O)c2)c(OC)cc1Br
InChIInChI=1S/C17H17BrN2O5/c1-23-14-8-13(18)15(24-2)7-11(14)9-25-16(21)10-4-3-5-12(6-10)20-17(19)22/h3-8H,9H2,1-2H3,(H3,19,20,22)
InChIKeyVOTJOZGVJNKCSO-UHFFFAOYSA-N
XLogP3.31
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-2,5-dimethoxyphenyl)methyl 3-acetamidobenzoate
CID 8821021
methyl 3-(carbamoylamino)benzoate
CID 2822841
(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate
CID 7663223
(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate
CID 8631233
(2-methoxy-5-methylphenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7644966
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(carbamoylamino)benzoate
CID 8804178
(4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate
CID 7835083
(2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate
CID 9414456
(2,5-dimethoxyphenyl)methyl 3-methoxybenzoate
CID 18155855
cyclopentyl 3-(carbamoylamino)benzoate
CID 47128803
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849
3-(carbamoylamino)-N-(3-methoxyphenyl)benzamide
CID 29199856

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate?
The IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate (CID 8803838) is (4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate.
What is the SMILES notation for (4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate?
The canonical SMILES for (4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate is COc1cc(COC(=O)c2cccc(NC(N)=O)c2)c(OC)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate?
The InChIKey is VOTJOZGVJNKCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5/c1-23-14-8-13(18)15(24-2)7-11(14)9-25-16(21)10-4-3-5-12(6-10)20-17(19)22/h3-8H,9H2,1-2H3,(H3,19,20,22).
What are the key properties of (4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate?
(4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate has a molecular weight of 409.24 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dimethoxyphenyl)methyl 3-(carbamoylamino)benzoate is sourced from PubChem (CID 8803838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).