2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid

C13H17NO4 — CID 79456990

IUPAC2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid
SMILESCc1ccc(C(=O)NCCOCC(=O)O)c(C)c1
InChIInChI=1S/C13H17NO4/c1-9-3-4-11(10(2)7-9)13(17)14-5-6-18-8-12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyRTRPLYQQIFNQGA-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.13
Rot. Bonds6

About 2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid

2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid (PubChem CID 79456990) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid
PubChem CID79456990
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid
SMILESCc1ccc(C(=O)NCCOCC(=O)O)c(C)c1
InChIInChI=1S/C13H17NO4/c1-9-3-4-11(10(2)7-9)13(17)14-5-6-18-8-12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyRTRPLYQQIFNQGA-UHFFFAOYSA-N
XLogP1.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.13
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

ethane;N-(2-methoxyethyl)-2,4-dimethylbenzamide
CID 178149105
2-[2-[(2-hydroxy-5-methylbenzoyl)amino]ethoxy]acetic acid
CID 79456992
2-[2-[[2-(2,5-dimethylphenyl)acetyl]amino]ethoxy]acetic acid
CID 79468988
2,4-dimethyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 27823691
N-[2-(3,5-dimethylphenoxy)ethyl]-2,4-dimethylbenzamide
CID 95161709
2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid
CID 82815436
2,4-dimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 56920695
2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid
CID 113295972
N-(5-bromopentyl)-2,4-dimethylbenzamide
CID 107321862
2,4-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929041
N-[2-(2-aminoethoxy)ethyl]-2,5-dimethylbenzamide
CID 63754835
N-(4-iodobutyl)-2,4-dimethylbenzamide
CID 106846408

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid (CID 79456990) is 2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid is Cc1ccc(C(=O)NCCOCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid?
The InChIKey is RTRPLYQQIFNQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-3-4-11(10(2)7-9)13(17)14-5-6-18-8-12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid?
2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid is sourced from PubChem (CID 79456990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).