5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid

C12H16N2O3 — CID 63653512

IUPAC5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid
SMILESCCNCC(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-3-13-7-11(15)14-9-5-4-8(2)10(6-9)12(16)17/h4-6,13H,3,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyASWPEHDJFXWHRF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.24
Rot. Bonds5

About 5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid

5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid (PubChem CID 63653512) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid
PubChem CID63653512
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid
SMILESCCNCC(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-3-13-7-11(15)14-9-5-4-8(2)10(6-9)12(16)17/h4-6,13H,3,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyASWPEHDJFXWHRF-UHFFFAOYSA-N
XLogP1.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-acetamidoacetyl)amino]-2-methylbenzoic acid
CID 63653680
2-(ethylamino)-N-(3-fluoro-4-methylphenyl)acetamide
CID 60641239
2-methyl-5-[(2-phenylacetyl)amino]benzoic acid
CID 63652253
5-[(2-cyclobutylacetyl)amino]-2-methylbenzoic acid
CID 113352851
2-methyl-5-[[5-oxo-5-(propylamino)pentanoyl]amino]benzoic acid
CID 119255213
2-methyl-5-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 63653190
5-[[2-(1-aminocyclobutyl)acetyl]amino]-2-methylbenzoic acid
CID 79854745
2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid
CID 62834522
5-[[ethyl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653015
5-(7-aminoheptanoylamino)-2-methylbenzoic acid
CID 63652626
5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid
CID 59193256
2-methyl-5-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232291

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid (CID 63653512) is 5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid is CCNCC(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid?
The InChIKey is ASWPEHDJFXWHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-13-7-11(15)14-9-5-4-8(2)10(6-9)12(16)17/h4-6,13H,3,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid?
5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(ethylamino)acetyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 63653512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).