4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid

C13H17BrN2O3 — CID 107813902

IUPAC4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
SMILESCCC(CC)NC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-3-9(4-2)15-13(19)16-11-7-8(12(17)18)5-6-10(11)14/h5-7,9H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyNNXUWNBHCAGZEH-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.46
Rot. Bonds5

About 4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid

4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid (PubChem CID 107813902) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
PubChem CID107813902
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
SMILESCCC(CC)NC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-3-9(4-2)15-13(19)16-11-7-8(12(17)18)5-6-10(11)14/h5-7,9H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyNNXUWNBHCAGZEH-UHFFFAOYSA-N
XLogP3.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
1-(2-bromophenyl)-3-pentan-3-ylurea
CID 108888381
4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571
1-(2-bromo-5-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 75379402
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 107814305
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
1-[(2R)-butan-2-yl]-3-(2,5-dibromophenyl)urea
CID 51945845
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid (CID 107813902) is 4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid is CCC(CC)NC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid?
The InChIKey is NNXUWNBHCAGZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-9(4-2)15-13(19)16-11-7-8(12(17)18)5-6-10(11)14/h5-7,9H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid?
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107813902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).