2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid

C19H27NO4 — CID 157450016

IUPAC2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid
SMILESCC(C)CCCCNC(=O)c1cc(C(=O)C(C)C)ccc1C(=O)O
InChIInChI=1S/C19H27NO4/c1-12(2)7-5-6-10-20-18(22)16-11-14(17(21)13(3)4)8-9-15(16)19(23)24/h8-9,11-13H,5-7,10H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyNPBPBTNVCKYUNG-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.78
Rot. Bonds9

About 2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid

2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid (PubChem CID 157450016) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid.

Molecular Properties

Compound Name2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid
PubChem CID157450016
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid
SMILESCC(C)CCCCNC(=O)c1cc(C(=O)C(C)C)ccc1C(=O)O
InChIInChI=1S/C19H27NO4/c1-12(2)7-5-6-10-20-18(22)16-11-14(17(21)13(3)4)8-9-15(16)19(23)24/h8-9,11-13H,5-7,10H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyNPBPBTNVCKYUNG-UHFFFAOYSA-N
XLogP3.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-fluoro-N-(7-methyloctyl)benzamide
CID 62075011
benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol
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2,6-dichloro-N-(5-methylhexyl)pyridine-3-carboxamide
CID 103687935
2-fluoro-4-methyl-N-(5-methylhexyl)benzamide
CID 79790982
4-hydrazinyl-2-methyl-N-(7-methyloctyl)benzamide
CID 107818129
2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326412
2-methyl-N-(5-methylhexyl)-4-sulfamoylbenzamide
CID 115326819
4-amino-N-(6-methylheptyl)benzamide
CID 22753103
4-fluoro-2-hydroxy-N-(4-methylpentyl)benzamide
CID 103829717
2,5-dibromo-N-(7-methyloctyl)benzamide
CID 114371952
4-ethyl-2-hydroxy-N-(7-methyloctyl)benzamide
CID 155970084
3-hydroxy-N-(5-methylhexyl)naphthalene-2-carboxamide
CID 115325898

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid?
The IUPAC name of 2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid (CID 157450016) is 2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid.
What is the SMILES notation for 2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid?
The canonical SMILES for 2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid is CC(C)CCCCNC(=O)c1cc(C(=O)C(C)C)ccc1C(=O)O.
What is the InChIKey of 2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid?
The InChIKey is NPBPBTNVCKYUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-12(2)7-5-6-10-20-18(22)16-11-14(17(21)13(3)4)8-9-15(16)19(23)24/h8-9,11-13H,5-7,10H2,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid?
2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid has a molecular weight of 333.43 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid is sourced from PubChem (CID 157450016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).