2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid

C16H24N2O3 — CID 115326412

IUPAC2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid
SMILESCc1cc(NC(=O)NCCCCC(C)C)ccc1C(=O)O
InChIInChI=1S/C16H24N2O3/c1-11(2)6-4-5-9-17-16(21)18-13-7-8-14(15(19)20)12(3)10-13/h7-8,10-11H,4-6,9H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyMEVPWKQSMMRVCF-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.64
Rot. Bonds7

About 2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid

2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid (PubChem CID 115326412) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid
PubChem CID115326412
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid
SMILESCc1cc(NC(=O)NCCCCC(C)C)ccc1C(=O)O
InChIInChI=1S/C16H24N2O3/c1-11(2)6-4-5-9-17-16(21)18-13-7-8-14(15(19)20)12(3)10-13/h7-8,10-11H,4-6,9H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyMEVPWKQSMMRVCF-UHFFFAOYSA-N
XLogP3.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326521
4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
CID 106216056
2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 107209358
4-hydrazinyl-2-methyl-N-(7-methyloctyl)benzamide
CID 107818129
2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
CID 63652124
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-(5-methylhexylcarbamoylamino)thiophene-3-carboxylic acid
CID 115326341
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64523913
5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid
CID 63548301
2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid
CID 157450016

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid (CID 115326412) is 2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid is Cc1cc(NC(=O)NCCCCC(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid?
The InChIKey is MEVPWKQSMMRVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)6-4-5-9-17-16(21)18-13-7-8-14(15(19)20)12(3)10-13/h7-8,10-11H,4-6,9H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid?
2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115326412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).