4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid

C13H17BrN2O4 — CID 107814119

IUPAC4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
SMILESCOCC(C)CNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrN2O4/c1-8(7-20-2)6-15-13(19)16-11-5-9(12(17)18)3-4-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyRLFJJVUOYMKGCW-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.55
Rot. Bonds6

About 4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid

4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid (PubChem CID 107814119) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
PubChem CID107814119
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
SMILESCOCC(C)CNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrN2O4/c1-8(7-20-2)6-15-13(19)16-11-5-9(12(17)18)3-4-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyRLFJJVUOYMKGCW-UHFFFAOYSA-N
XLogP2.55
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63744816
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid
CID 107814093
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
3,5-dibromo-2-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63112162
4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid
CID 114004016
3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483193
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 114004020
4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106295220

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid (CID 107814119) is 4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid is COCC(C)CNC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The InChIKey is RLFJJVUOYMKGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(7-20-2)6-15-13(19)16-11-5-9(12(17)18)3-4-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid?
4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 107814119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).