4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid

C16H24N2O3 — CID 68862719

IUPAC4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid
SMILESCCCCC(C)CNc1cc(C(=O)O)c(C)cc1C(N)=O
InChIInChI=1S/C16H24N2O3/c1-4-5-6-10(2)9-18-14-8-12(16(20)21)11(3)7-13(14)15(17)19/h7-8,10,18H,4-6,9H2,1-3H3,(H2,17,19)(H,20,21)
InChIKeyDUWAZCODSRLRPL-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds8

About 4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid

4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid (PubChem CID 68862719) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid.

Molecular Properties

Compound Name4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid
PubChem CID68862719
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid
SMILESCCCCC(C)CNc1cc(C(=O)O)c(C)cc1C(N)=O
InChIInChI=1S/C16H24N2O3/c1-4-5-6-10(2)9-18-14-8-12(16(20)21)11(3)7-13(14)15(17)19/h7-8,10,18H,4-6,9H2,1-3H3,(H2,17,19)(H,20,21)
InChIKeyDUWAZCODSRLRPL-UHFFFAOYSA-N
XLogP3.03
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
2-(2,2-dimethylpropylamino)-5-methylbenzene-1,4-dicarboxamide
CID 70906208
2-methyl-3-(2-methylpentylamino)benzoic acid
CID 43737198
3-fluoro-4-methyl-5-(2-methylpentylamino)benzamide
CID 43735676
4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
CID 81273308
4-(2-methylpentylamino)benzamide
CID 43201058
2-amino-4-fluoro-5-(hexan-2-ylamino)benzamide
CID 62201221
methyl 2-(2-methyldecylamino)benzoate
CID 3023984
2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid
CID 114278291
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
5-(hexan-2-ylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62199832

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid?
The IUPAC name of 4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid (CID 68862719) is 4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid.
What is the SMILES notation for 4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid?
The canonical SMILES for 4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid is CCCCC(C)CNc1cc(C(=O)O)c(C)cc1C(N)=O.
What is the InChIKey of 4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid?
The InChIKey is DUWAZCODSRLRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-5-6-10(2)9-18-14-8-12(16(20)21)11(3)7-13(14)15(17)19/h7-8,10,18H,4-6,9H2,1-3H3,(H2,17,19)(H,20,21).
What are the key properties of 4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid?
4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-2-methyl-5-(2-methylhexylamino)benzoic acid is sourced from PubChem (CID 68862719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).