2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid

C15H22N2O4 — CID 115412229

IUPAC2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid
SMILESCCCC(CC)NC(=O)Nc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-6-10(5-2)16-15(20)17-13-8-7-11(21-3)9-12(13)14(18)19/h7-10H,4-6H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyWMBPHOADNVGUSW-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.09
Rot. Bonds7

About 2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid

2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid (PubChem CID 115412229) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid
PubChem CID115412229
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid
SMILESCCCC(CC)NC(=O)Nc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-6-10(5-2)16-15(20)17-13-8-7-11(21-3)9-12(13)14(18)19/h7-10H,4-6H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyWMBPHOADNVGUSW-UHFFFAOYSA-N
XLogP3.09
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid
CID 104829305
5-methoxy-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 115412185
2-(butylcarbamoylamino)-5-methoxybenzoic acid
CID 115411198
4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 115412182
5-methoxy-2-(propylamino)benzoic acid
CID 54594237
2-(diethylcarbamoylamino)-5-methoxybenzoic acid
CID 113304987
5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid
CID 106191120
2-(heptanoylamino)-5-methoxybenzoic acid
CID 115410928
5-methoxy-2-(octanoylamino)benzoic acid
CID 78980039
2-(cyclopropylmethylcarbamoylamino)-5-methoxybenzoic acid
CID 113305078
2-[[ethyl(propyl)carbamoyl]amino]-5-methoxybenzoic acid
CID 115412057
2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid
CID 107796239

Frequently Asked Questions

What is the IUPAC name of 2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid?
The IUPAC name of 2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid (CID 115412229) is 2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid?
The canonical SMILES for 2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid is CCCC(CC)NC(=O)Nc1ccc(OC)cc1C(=O)O.
What is the InChIKey of 2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid?
The InChIKey is WMBPHOADNVGUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-6-10(5-2)16-15(20)17-13-8-7-11(21-3)9-12(13)14(18)19/h7-10H,4-6H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid?
2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexan-3-ylcarbamoylamino)-5-methoxybenzoic acid is sourced from PubChem (CID 115412229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).