3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid

C15H22N2O3 — CID 63925725

IUPAC3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)CCC(C)NC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-10(2)7-8-11(3)16-15(20)17-13-6-4-5-12(9-13)14(18)19/h4-6,9-11H,7-8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyWULIWOKEXARLAQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.33
Rot. Bonds6

About 3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid

3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid (PubChem CID 63925725) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
PubChem CID63925725
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)CCC(C)NC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-10(2)7-8-11(3)16-15(20)17-13-6-4-5-12(9-13)14(18)19/h4-6,9-11H,7-8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyWULIWOKEXARLAQ-UHFFFAOYSA-N
XLogP3.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea
CID 63926516
1-(3-acetylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 47032107
3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63924927
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936
3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid
CID 83144469
3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686917
1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea
CID 62093530
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477980
N-butan-2-yl-4-(5-methylhexan-2-ylcarbamoylamino)benzamide
CID 60569862
1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
CID 61471630
N-(5-methylhexan-2-yl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 86983414

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid (CID 63925725) is 3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid is CC(C)CCC(C)NC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is WULIWOKEXARLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)7-8-11(3)16-15(20)17-13-6-4-5-12(9-13)14(18)19/h4-6,9-11H,7-8H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid?
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63925725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).