5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid

C15H19BrN2O3 — CID 63993787

IUPAC5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid
SMILESCCC(CC1CC1)NC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C15H19BrN2O3/c1-2-11(7-9-3-4-9)17-15(21)18-13-6-5-10(16)8-12(13)14(19)20/h5-6,8-9,11H,2-4,7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyICSYQYSQKPMYBJ-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.85
Rot. Bonds6

About 5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid

5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid (PubChem CID 63993787) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid
PubChem CID63993787
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid
SMILESCCC(CC1CC1)NC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C15H19BrN2O3/c1-2-11(7-9-3-4-9)17-15(21)18-13-6-5-10(16)8-12(13)14(19)20/h5-6,8-9,11H,2-4,7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyICSYQYSQKPMYBJ-UHFFFAOYSA-N
XLogP3.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-hydroxybenzoic acid
CID 63996353
5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315
2-[2-(1-cyclopropylbutan-2-ylcarbamoylamino)phenyl]acetic acid
CID 63994767
5-bromo-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 62074010
5-bromo-2-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073503
2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid
CID 63994008
5-bromo-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 65048226
2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid
CID 115412229
1-(4-bromo-2-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110890470
4-bromo-2-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 114907394
5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548823
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid (CID 63993787) is 5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid is CCC(CC1CC1)NC(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is ICSYQYSQKPMYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-2-11(7-9-3-4-9)17-15(21)18-13-6-5-10(16)8-12(13)14(19)20/h5-6,8-9,11H,2-4,7H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid?
5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 355.23 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63993787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).