3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid

C13H16N2O4 — CID 43379773

IUPAC3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid
SMILESNc1cc(C(=O)O)ccc1OCC(=O)NCC1CC1
InChIInChI=1S/C13H16N2O4/c14-10-5-9(13(17)18)3-4-11(10)19-7-12(16)15-6-8-1-2-8/h3-5,8H,1-2,6-7,14H2,(H,15,16)(H,17,18)
InChIKeyWUFPUTLNNYNLQH-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.87
Rot. Bonds6

About 3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid

3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid (PubChem CID 43379773) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid
PubChem CID43379773
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid
SMILESNc1cc(C(=O)O)ccc1OCC(=O)NCC1CC1
InChIInChI=1S/C13H16N2O4/c14-10-5-9(13(17)18)3-4-11(10)19-7-12(16)15-6-8-1-2-8/h3-5,8H,1-2,6-7,14H2,(H,15,16)(H,17,18)
InChIKeyWUFPUTLNNYNLQH-UHFFFAOYSA-N
XLogP0.87
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-4-bromophenoxy)-N-(cyclopropylmethyl)acetamide
CID 65430722
3-amino-4-(cyclopropylmethoxymethoxy)benzoic acid
CID 106930001
2-(2-aminophenoxy)-N-(cyclohexylmethyl)acetamide
CID 43371365
2-(2-amino-5-methoxyphenoxy)-N-(cyclopropylmethyl)acetamide
CID 102702513
2-(4-carbamothioyl-2-ethoxyphenoxy)-N-(cyclopropylmethyl)acetamide
CID 61388197
3-amino-N-cyclopropyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzamide
CID 82070196
2-(5-carbamothioyl-2-methylphenoxy)-N-(cyclopropylmethyl)acetamide
CID 107656363
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
3-amino-N-(cyclopropylmethyl)-4-methoxybenzamide
CID 16788362
4-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid
CID 61379355
2-(2-aminophenoxy)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 60855037
2-(4-acetyl-2-aminophenoxy)-N-propylacetamide
CID 82064189

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid (CID 43379773) is 3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid is Nc1cc(C(=O)O)ccc1OCC(=O)NCC1CC1.
What is the InChIKey of 3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is WUFPUTLNNYNLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c14-10-5-9(13(17)18)3-4-11(10)19-7-12(16)15-6-8-1-2-8/h3-5,8H,1-2,6-7,14H2,(H,15,16)(H,17,18).
What are the key properties of 3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid?
3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 43379773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).