2-[2-(octylamino)-2-oxoethyl]benzoic acid

C17H25NO3 — CID 104601721

IUPAC2-[2-(octylamino)-2-oxoethyl]benzoic acid
SMILESCCCCCCCCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-6-9-12-18-16(19)13-14-10-7-8-11-15(14)17(20)21/h7-8,10-11H,2-6,9,12-13H2,1H3,(H,18,19)(H,20,21)
InChIKeyCGZFMMSDGJZGDW-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.40
Rot. Bonds10

About 2-[2-(octylamino)-2-oxoethyl]benzoic acid

2-[2-(octylamino)-2-oxoethyl]benzoic acid (PubChem CID 104601721) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[2-(octylamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(octylamino)-2-oxoethyl]benzoic acid
PubChem CID104601721
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[2-(octylamino)-2-oxoethyl]benzoic acid
SMILESCCCCCCCCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-6-9-12-18-16(19)13-14-10-7-8-11-15(14)17(20)21/h7-8,10-11H,2-6,9,12-13H2,1H3,(H,18,19)(H,20,21)
InChIKeyCGZFMMSDGJZGDW-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
CID 113431497
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-naphthalen-1-yl-N-octadecylacetamide
CID 71334923
2-(2-bromophenyl)-N-pentylacetamide
CID 113098374
2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid
CID 104601719
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
N-heptyl-2-(2-methoxyphenyl)acetamide
CID 3375995
N-[2-(hexylamino)-2-oxoethyl]-2-phenylacetamide
CID 78801953

Frequently Asked Questions

What is the IUPAC name of 2-[2-(octylamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(octylamino)-2-oxoethyl]benzoic acid (CID 104601721) is 2-[2-(octylamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(octylamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(octylamino)-2-oxoethyl]benzoic acid is CCCCCCCCNC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(octylamino)-2-oxoethyl]benzoic acid?
The InChIKey is CGZFMMSDGJZGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-4-5-6-9-12-18-16(19)13-14-10-7-8-11-15(14)17(20)21/h7-8,10-11H,2-6,9,12-13H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(octylamino)-2-oxoethyl]benzoic acid?
2-[2-(octylamino)-2-oxoethyl]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(octylamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).