3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid

C15H22N2O3 — CID 62947766

IUPAC3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
SMILESCCCCC(C)NC(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C15H22N2O3/c1-4-5-7-10(2)16-15(20)17-13-9-6-8-12(11(13)3)14(18)19/h6,8-10H,4-5,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeySZQKMHIBODCPTH-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.39
Rot. Bonds6

About 3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid

3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid (PubChem CID 62947766) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
PubChem CID62947766
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
SMILESCCCCC(C)NC(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C15H22N2O3/c1-4-5-7-10(2)16-15(20)17-13-9-6-8-12(11(13)3)14(18)19/h6,8-10H,4-5,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeySZQKMHIBODCPTH-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62948247
3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 114418307
5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
CID 62198977
3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid
CID 107627437
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
2-methyl-3-(pentylamino)benzoic acid
CID 43737202
2-methyl-3-(2-methylpentylamino)benzoic acid
CID 43737198
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566
3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111

Frequently Asked Questions

What is the IUPAC name of 3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid (CID 62947766) is 3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid is CCCCC(C)NC(=O)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid?
The InChIKey is SZQKMHIBODCPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-5-7-10(2)16-15(20)17-13-9-6-8-12(11(13)3)14(18)19/h6,8-10H,4-5,7H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid?
3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 62947766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).