1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one

C16H21NO3 — CID 110856289

IUPAC1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one
SMILESO=C(CCc1cccc2c1OCO2)N1CCCCCC1
InChIInChI=1S/C16H21NO3/c18-15(17-10-3-1-2-4-11-17)9-8-13-6-5-7-14-16(13)20-12-19-14/h5-7H,1-4,8-12H2
InChIKeyCLPYKGRWETYDNI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.75
Rot. Bonds3

About 1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one

1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one (PubChem CID 110856289) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one
PubChem CID110856289
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one
SMILESO=C(CCc1cccc2c1OCO2)N1CCCCCC1
InChIInChI=1S/C16H21NO3/c18-15(17-10-3-1-2-4-11-17)9-8-13-6-5-7-14-16(13)20-12-19-14/h5-7H,1-4,8-12H2
InChIKeyCLPYKGRWETYDNI-UHFFFAOYSA-N
XLogP2.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-4-yl)-1-morpholin-4-ylpropan-1-one
CID 110849296
3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one
CID 110833385
1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone
CID 61211152
[(1S,3S)-2-(1,3-benzodioxol-4-yl)-4-[2-(1,3-benzodioxol-4-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
CID 101244005
2-(1,3-benzodioxol-4-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110849867
2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110853146
3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 128988179
2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile
CID 57308825
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
CID 115104956
2-(1,3-benzodioxol-4-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110862145
1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one
CID 115105051

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one (CID 110856289) is 1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one is O=C(CCc1cccc2c1OCO2)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one?
The InChIKey is CLPYKGRWETYDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15(17-10-3-1-2-4-11-17)9-8-13-6-5-7-14-16(13)20-12-19-14/h5-7H,1-4,8-12H2.
What are the key properties of 1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one?
1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one is sourced from PubChem (CID 110856289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).