1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone

C16H22N2O3 — CID 61211152

IUPAC1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone
SMILESO=C(CNCc1cccc2c1OCO2)N1CCCCCC1
InChIInChI=1S/C16H22N2O3/c19-15(18-8-3-1-2-4-9-18)11-17-10-13-6-5-7-14-16(13)21-12-20-14/h5-7,17H,1-4,8-12H2
InChIKeySLXKREMUWHJWEG-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.91
Rot. Bonds4

About 1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone

1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone (PubChem CID 61211152) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone
PubChem CID61211152
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone
SMILESO=C(CNCc1cccc2c1OCO2)N1CCCCCC1
InChIInChI=1S/C16H22N2O3/c19-15(18-8-3-1-2-4-9-18)11-17-10-13-6-5-7-14-16(13)21-12-20-14/h5-7,17H,1-4,8-12H2
InChIKeySLXKREMUWHJWEG-UHFFFAOYSA-N
XLogP1.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone 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-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
CID 43583994
1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one
CID 110856289
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone
CID 115602999
2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid
CID 103243083
1-(azepan-1-yl)-2-[(2-methoxyphenyl)methylamino]ethanone
CID 28570429
N-(1,3-benzodioxol-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 60957592
N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 61211918
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
2-[(2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 28570278
2-(1,3-benzodioxol-4-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110862145
2-(1,3-benzodioxol-4-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110849867
1-amino-N-(1,3-benzodioxol-4-ylmethyl)cyclopentane-1-carboxamide
CID 61212288

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone (CID 61211152) is 1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone is O=C(CNCc1cccc2c1OCO2)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone?
The InChIKey is SLXKREMUWHJWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(18-8-3-1-2-4-9-18)11-17-10-13-6-5-7-14-16(13)21-12-20-14/h5-7,17H,1-4,8-12H2.
What are the key properties of 1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone?
1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone has a molecular weight of 290.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone is sourced from PubChem (CID 61211152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).