2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid

C17H25NO3 — CID 15800895

IUPAC2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid
SMILESCCCCC(CC)CN(C)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H25NO3/c1-4-6-9-13(5-2)12-18(3)16(19)14-10-7-8-11-15(14)17(20)21/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,20,21)
InChIKeyHPUSQEZAYXCVSP-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.67
Rot. Bonds8

About 2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid

2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid (PubChem CID 15800895) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid
PubChem CID15800895
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid
SMILESCCCCC(CC)CN(C)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H25NO3/c1-4-6-9-13(5-2)12-18(3)16(19)14-10-7-8-11-15(14)17(20)21/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,20,21)
InChIKeyHPUSQEZAYXCVSP-UHFFFAOYSA-N
XLogP3.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Phthalamic acid
CID 6957
2-[(Hydroxymethyl)carbamoyl]benzoic acid
CID 23820659
N-Carboxymethyl-N-cyclopentyl-phthalamic acid
CID 44340905
2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
CID 3606549
Benzoic acid, o-(morpholinocarbonyl)-
CID 52295
benzoic acid, 2-((octadecylamino)carbonyl)-, monosodium salt
CID 23662562
PaAMOM
CID 139596581
2-(Methylsulfanylmethylcarbamoyl)benzoic acid
CID 139597069
4-[2-[(2R)-2-[(1E,3Z)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44442331
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid
CID 71461374
2-({[1-(Ethoxycarbonyl)-4-piperidinyl]amino}carbonyl)benzoic acid
CID 2812260
2-[(2-Hydroxy-2-phenylethyl)carbamoyl]benzoic acid
CID 2812763

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid (CID 15800895) is 2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid is CCCCC(CC)CN(C)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid?
The InChIKey is HPUSQEZAYXCVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-6-9-13(5-2)12-18(3)16(19)14-10-7-8-11-15(14)17(20)21/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid?
2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylhexyl(methyl)carbamoyl]benzoic acid is sourced from PubChem (CID 15800895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).