3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid

C15H20N2O4 — CID 107077561

IUPAC3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid
SMILESNc1cccc(C(=O)O)c1OCC(=O)N1CCCCCC1
InChIInChI=1S/C15H20N2O4/c16-12-7-5-6-11(15(19)20)14(12)21-10-13(18)17-8-3-1-2-4-9-17/h5-7H,1-4,8-10,16H2,(H,19,20)
InChIKeyZTVTXKRETFMOAT-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.75
Rot. Bonds4

About 3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid

3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid (PubChem CID 107077561) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid
PubChem CID107077561
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid
SMILESNc1cccc(C(=O)O)c1OCC(=O)N1CCCCCC1
InChIInChI=1S/C15H20N2O4/c16-12-7-5-6-11(15(19)20)14(12)21-10-13(18)17-8-3-1-2-4-9-17/h5-7H,1-4,8-10,16H2,(H,19,20)
InChIKeyZTVTXKRETFMOAT-UHFFFAOYSA-N
XLogP1.75
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[2-(cyclohexylamino)-2-oxoethoxy]benzoic acid
CID 107077355
2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489
5-amino-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 43379980
3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 107077203
2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone
CID 114764292
2-(2-amino-3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 114764422
2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 104831403
3-amino-2-(3-fluoropropoxy)benzoic acid
CID 107077492
2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone
CID 61391992
3-amino-2-aminooxybenzoic acid
CID 54335840
3-amino-2-pentoxybenzoic acid
CID 112579762
2-amino-3-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 79778699

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid (CID 107077561) is 3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid is Nc1cccc(C(=O)O)c1OCC(=O)N1CCCCCC1.
What is the InChIKey of 3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid?
The InChIKey is ZTVTXKRETFMOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-12-7-5-6-11(15(19)20)14(12)21-10-13(18)17-8-3-1-2-4-9-17/h5-7H,1-4,8-10,16H2,(H,19,20).
What are the key properties of 3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid?
3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 107077561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).