1-(azepan-1-yl)-2-phenylmethoxyethanone

C15H21NO2 — CID 60646013

IUPAC1-(azepan-1-yl)-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C15H21NO2/c17-15(16-10-6-1-2-7-11-16)13-18-12-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2
InChIKeyBVLMQOAVCNJXKG-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.61
Rot. Bonds4

About 1-(azepan-1-yl)-2-phenylmethoxyethanone

1-(azepan-1-yl)-2-phenylmethoxyethanone (PubChem CID 60646013) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-phenylmethoxyethanone
PubChem CID60646013
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-(azepan-1-yl)-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C15H21NO2/c17-15(16-10-6-1-2-7-11-16)13-18-12-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2
InChIKeyBVLMQOAVCNJXKG-UHFFFAOYSA-N
XLogP2.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid
CID 63133590
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylmethoxyethanone
CID 82016141
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631
benzyl piperidine-1-carboxylate
CID 158057698
1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 56895278
N-phenylmethoxyazepane-1-carboxamide
CID 112689523
1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone
CID 99876857
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 119396607
1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 122336438
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone;hydrochloride
CID 119646015
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone;hydrochloride
CID 119396606

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-phenylmethoxyethanone?
The IUPAC name of 1-(azepan-1-yl)-2-phenylmethoxyethanone (CID 60646013) is 1-(azepan-1-yl)-2-phenylmethoxyethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-phenylmethoxyethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-phenylmethoxyethanone?
The InChIKey is BVLMQOAVCNJXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c17-15(16-10-6-1-2-7-11-16)13-18-12-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2.
What are the key properties of 1-(azepan-1-yl)-2-phenylmethoxyethanone?
1-(azepan-1-yl)-2-phenylmethoxyethanone has a molecular weight of 247.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-phenylmethoxyethanone is sourced from PubChem (CID 60646013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).