3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid

C15H21N3O4 — CID 138674904

IUPAC3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid
SMILESNc1ccc2c(c1NC1CCCCN(C(=O)O)C1)OCCO2
InChIInChI=1S/C15H21N3O4/c16-11-4-5-12-14(22-8-7-21-12)13(11)17-10-3-1-2-6-18(9-10)15(19)20/h4-5,10,17H,1-3,6-9,16H2,(H,19,20)
InChIKeyTWSHJTKKSGUIBE-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.98
Rot. Bonds2

About 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid

3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid (PubChem CID 138674904) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid
PubChem CID138674904
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid
SMILESNc1ccc2c(c1NC1CCCCN(C(=O)O)C1)OCCO2
InChIInChI=1S/C15H21N3O4/c16-11-4-5-12-14(22-8-7-21-12)13(11)17-10-3-1-2-6-18(9-10)15(19)20/h4-5,10,17H,1-3,6-9,16H2,(H,19,20)
InChIKeyTWSHJTKKSGUIBE-UHFFFAOYSA-N
XLogP1.98
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid?
The IUPAC name of 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid (CID 138674904) is 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid.
What is the SMILES notation for 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid?
The canonical SMILES for 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid is Nc1ccc2c(c1NC1CCCCN(C(=O)O)C1)OCCO2.
What is the InChIKey of 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid?
The InChIKey is TWSHJTKKSGUIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c16-11-4-5-12-14(22-8-7-21-12)13(11)17-10-3-1-2-6-18(9-10)15(19)20/h4-5,10,17H,1-3,6-9,16H2,(H,19,20).
What are the key properties of 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid?
3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2,3-dihydro-1,4-benzodioxin-5-yl)amino]azepane-1-carboxylic acid is sourced from PubChem (CID 138674904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).