8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C13H18N2O4 — CID 91438223

IUPAC8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCOCCNC(=O)c1cc(N)cc2c1OCCCO2
InChIInChI=1S/C13H18N2O4/c1-17-6-3-15-13(16)10-7-9(14)8-11-12(10)19-5-2-4-18-11/h7-8H,2-6,14H2,1H3,(H,15,16)
InChIKeyPQXGZPSKFJBODB-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.81
Rot. Bonds4

About 8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 91438223) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound Name8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID91438223
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCOCCNC(=O)c1cc(N)cc2c1OCCCO2
InChIInChI=1S/C13H18N2O4/c1-17-6-3-15-13(16)10-7-9(14)8-11-12(10)19-5-2-4-18-11/h7-8H,2-6,14H2,1H3,(H,15,16)
InChIKeyPQXGZPSKFJBODB-UHFFFAOYSA-N
XLogP0.81
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide 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

N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 91418113
N-(2-methoxyethyl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 50812310
8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 11191663
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
8-amino-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 89128584
methyl 6-amino-1,3-benzodioxole-4-carboxylate
CID 84665868
5-amino-2-(azepan-1-yl)-N-(2-methoxyethyl)benzamide
CID 100651536
N-[2-(3,4-dimethylphenoxy)ethyl]-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812660
5-amino-2,3-dichloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
CID 107185821
6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55416510
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9062850
5-amino-2-(cyclooctylamino)-N-(2-methoxyethyl)benzamide
CID 100655411

Frequently Asked Questions

What is the IUPAC name of 8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of 8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 91438223) is 8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for 8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for 8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is COCCNC(=O)c1cc(N)cc2c1OCCCO2.
What is the InChIKey of 8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is PQXGZPSKFJBODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-17-6-3-15-13(16)10-7-9(14)8-11-12(10)19-5-2-4-18-11/h7-8H,2-6,14H2,1H3,(H,15,16).
What are the key properties of 8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 91438223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).