3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one

C17H26NO2+ — CID 6947222

IUPAC3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(C(=O)CC[NH+]2CCCCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-2-20-16-9-7-15(8-10-16)17(19)11-14-18-12-5-3-4-6-13-18/h7-10H,2-6,11-14H2,1H3/p+1
InChIKeyVAFZAQNRXMHCPL-UHFFFAOYSA-O
MW276.40 g/mol
LogP2.12
Rot. Bonds6

About 3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one

3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one (PubChem CID 6947222) has the molecular formula C17H26NO2+ and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one
PubChem CID6947222
Molecular FormulaC17H26NO2+
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(C(=O)CC[NH+]2CCCCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-2-20-16-9-7-15(8-10-16)17(19)11-14-18-12-5-3-4-6-13-18/h7-10H,2-6,11-14H2,1H3/p+1
InChIKeyVAFZAQNRXMHCPL-UHFFFAOYSA-O
XLogP2.12
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one
CID 3609295
1-(4-fluorophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 46743523
3-morpholin-4-ium-4-yl-1-(4-propoxyphenyl)propan-1-one
CID 7033556
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride
CID 44659622
1-(4-ethoxyphenyl)-3-(methylamino)propan-1-one
CID 3072558
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
4-amino-1-(4-ethoxyphenyl)pentan-1-one
CID 116571550
1-(4-ethoxyphenyl)-4-(methylamino)butan-1-one
CID 116555513
4-(4-ethoxyphenyl)-N-methyl-4-oxobutanamide
CID 78781257
4-ethoxy-1-(4-ethoxyphenyl)butan-1-one
CID 105093941
1-(4-ethoxyphenyl)-3-(ethylamino)propan-1-one
CID 94258495

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one?
The IUPAC name of 3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one (CID 6947222) is 3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one?
The canonical SMILES for 3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one is CCOc1ccc(C(=O)CC[NH+]2CCCCCC2)cc1.
What is the InChIKey of 3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one?
The InChIKey is VAFZAQNRXMHCPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO2/c1-2-20-16-9-7-15(8-10-16)17(19)11-14-18-12-5-3-4-6-13-18/h7-10H,2-6,11-14H2,1H3/p+1.
What are the key properties of 3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one?
3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one has a molecular weight of 276.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one is sourced from PubChem (CID 6947222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).