5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid

C14H19BrN2O3 — CID 62072988

IUPAC5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
SMILESCCC(C)N(CC)C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-4-9(3)17(5-2)14(20)16-12-7-6-10(15)8-11(12)13(18)19/h6-9H,4-5H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyUKAIUJSSNXPASX-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.80
Rot. Bonds5

About 5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid

5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid (PubChem CID 62072988) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
PubChem CID62072988
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
SMILESCCC(C)N(CC)C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-4-9(3)17(5-2)14(20)16-12-7-6-10(15)8-11(12)13(18)19/h6-9H,4-5H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyUKAIUJSSNXPASX-UHFFFAOYSA-N
XLogP3.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[[ethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62072477
5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073341
5-bromo-2-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073503
2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
CID 113416305
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
5-bromo-2-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517555
5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid
CID 63699250
5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 62073672
5-bromo-2-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 62074886
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-bromo-2-[[2-(ethylamino)acetyl]amino]benzoic acid
CID 55031490
2,4-dibromo-N-butan-2-yl-N-ethylbenzamide
CID 107951577

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid (CID 62072988) is 5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid is CCC(C)N(CC)C(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid?
The InChIKey is UKAIUJSSNXPASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-4-9(3)17(5-2)14(20)16-12-7-6-10(15)8-11(12)13(18)19/h6-9H,4-5H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid?
5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 62072988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).