2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid

C15H21NO4 — CID 103429188

IUPAC2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCCOCCN(C)C(=O)c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C15H21NO4/c1-5-20-9-8-16(4)14(17)12-10(2)6-7-11(3)13(12)15(18)19/h6-7H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyWFKKCVXKSRLZOC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.11
Rot. Bonds6

About 2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid

2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid (PubChem CID 103429188) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
PubChem CID103429188
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
SMILESCCOCCN(C)C(=O)c1c(C)ccc(C)c1C(=O)O
InChIInChI=1S/C15H21NO4/c1-5-20-9-8-16(4)14(17)12-10(2)6-7-11(3)13(12)15(18)19/h6-7H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyWFKKCVXKSRLZOC-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid (CID 103429188) is 2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid is CCOCCN(C)C(=O)c1c(C)ccc(C)c1C(=O)O.
What is the InChIKey of 2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid?
The InChIKey is WFKKCVXKSRLZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-20-9-8-16(4)14(17)12-10(2)6-7-11(3)13(12)15(18)19/h6-7H,5,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid?
2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.11, 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]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).