3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid

C14H20N2O4 — CID 81058106

IUPAC3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
SMILESCCOCCN(C)C(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H20N2O4/c1-4-20-8-7-16(3)14(19)15-12-9-11(13(17)18)6-5-10(12)2/h5-6,9H,4,7-8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyAZIDNZFCLHTINT-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.19
Rot. Bonds6

About 3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid

3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid (PubChem CID 81058106) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
PubChem CID81058106
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
SMILESCCOCCN(C)C(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H20N2O4/c1-4-20-8-7-16(3)14(19)15-12-9-11(13(17)18)6-5-10(12)2/h5-6,9H,4,7-8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyAZIDNZFCLHTINT-UHFFFAOYSA-N
XLogP2.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.19
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

3-chloro-4-[[2-ethoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 81058013
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 62338545
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
3-methyl-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]benzoic acid
CID 81035451
3-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
CID 120522310
3-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61452697
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-(5-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47324738
2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429188
2-[[[2-ethoxyethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
CID 114325401
4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 64517335

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid (CID 81058106) is 3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid is CCOCCN(C)C(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid?
The InChIKey is AZIDNZFCLHTINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-20-8-7-16(3)14(19)15-12-9-11(13(17)18)6-5-10(12)2/h5-6,9H,4,7-8H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid?
3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethoxyethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 81058106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).