3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid

C13H18N2O4 — CID 15283185

IUPAC3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid
SMILESCCOC(=O)Nc1ccc(C(C)N)c(C)c1C(=O)O
InChIInChI=1S/C13H18N2O4/c1-4-19-13(18)15-10-6-5-9(8(3)14)7(2)11(10)12(16)17/h5-6,8H,4,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyDVXQCJIKNZIKHY-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.28
Rot. Bonds4

About 3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid

3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid (PubChem CID 15283185) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid
PubChem CID15283185
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid
SMILESCCOC(=O)Nc1ccc(C(C)N)c(C)c1C(=O)O
InChIInChI=1S/C13H18N2O4/c1-4-19-13(18)15-10-6-5-9(8(3)14)7(2)11(10)12(16)17/h5-6,8H,4,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyDVXQCJIKNZIKHY-UHFFFAOYSA-N
XLogP2.28
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-6-(ethoxycarbonylamino)-3-fluorobenzoic acid
CID 153384076
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid
CID 174441448
3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid
CID 66793341
ethyl N-[2-(2-aminopropyl)thiophen-3-yl]carbamate
CID 170891135
2-(ethoxycarbonylamino)-4-hydroxybenzoic acid
CID 19845793
methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate
CID 15283183
ethyl N-[4-methyl-2-(3-oxo-1-phenylbutyl)phenyl]carbamate
CID 71322891
ethyl N-(2-anilinophenyl)carbamate
CID 12930175
5-butyl-2-(ethoxycarbonylamino)benzoic acid
CID 19845690
ethyl N-[2-amino-6-[1-(2,4-dimethylphenyl)ethylamino]-3-pyridinyl]carbamate
CID 110179360
ethyl N-(4-tert-butyl-2-fluoro-3-methylphenyl)carbamate
CID 23069482

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid (CID 15283185) is 3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid is CCOC(=O)Nc1ccc(C(C)N)c(C)c1C(=O)O.
What is the InChIKey of 3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid?
The InChIKey is DVXQCJIKNZIKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-19-13(18)15-10-6-5-9(8(3)14)7(2)11(10)12(16)17/h5-6,8H,4,14H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid?
3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid is sourced from PubChem (CID 15283185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).