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

C14H19BrN2O4 — CID 114943535

IUPAC3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
SMILESCCOC(C)(C)CNC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H19BrN2O4/c1-4-21-14(2,3)8-16-13(20)17-11-9(12(18)19)6-5-7-10(11)15/h5-7H,4,8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyIFLDXITZNPPRFM-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.08
Rot. Bonds6

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

3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid (PubChem CID 114943535) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
PubChem CID114943535
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
SMILESCCOC(C)(C)CNC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H19BrN2O4/c1-4-21-14(2,3)8-16-13(20)17-11-9(12(18)19)6-5-7-10(11)15/h5-7H,4,8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyIFLDXITZNPPRFM-UHFFFAOYSA-N
XLogP3.08
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid (CID 114943535) is 3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid is CCOC(C)(C)CNC(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid?
The InChIKey is IFLDXITZNPPRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-4-21-14(2,3)8-16-13(20)17-11-9(12(18)19)6-5-7-10(11)15/h5-7H,4,8H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid?
3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid has a molecular weight of 359.22 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 114943535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).