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

C13H17NO4 — CID 81059788

IUPAC2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid
SMILESCCOCCN(C)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-18-9-8-14(2)12(15)10-6-4-5-7-11(10)13(16)17/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeySZPSYYBIRFQKKF-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.49
Rot. Bonds6

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

2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid (PubChem CID 81059788) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid
PubChem CID81059788
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid
SMILESCCOCCN(C)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-18-9-8-14(2)12(15)10-6-4-5-7-11(10)13(16)17/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeySZPSYYBIRFQKKF-UHFFFAOYSA-N
XLogP1.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-hydroxyethoxy)ethyl-methylcarbamoyl]benzoic acid
CID 114243031
2-[2-methoxyethyl(methyl)carbamoyl]benzoic acid
CID 61041287
N-(2-ethoxyethyl)-N-methylbenzamide
CID 81074695
N-(2-ethoxyethyl)-2-iodo-N,3-dimethylbenzamide
CID 103896465
2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429188
N-(2-ethoxyethyl)-2-hydroxy-N-methyl-3-(methylamino)benzamide
CID 143076644
2-[methyl(3-methylbutyl)carbamoyl]benzoic acid
CID 60948718
2-[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid
CID 60662164
2-[2-ethoxyethyl(ethyl)amino]pyridine-3-carboxylic acid
CID 63690234
3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 114067329
N-(2-ethoxyethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558808
2-[[2-ethoxyethyl(ethyl)carbamoyl]-methylamino]benzoic acid
CID 63691296

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid (CID 81059788) is 2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid is CCOCCN(C)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid?
The InChIKey is SZPSYYBIRFQKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-9-8-14(2)12(15)10-6-4-5-7-11(10)13(16)17/h4-7H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid?
2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid is sourced from PubChem (CID 81059788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).