1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone

C17H25NO2 — CID 60644688

IUPAC1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CN1CCCCCC1
InChIInChI=1S/C17H25NO2/c1-3-20-17-9-8-15(14(2)19)12-16(17)13-18-10-6-4-5-7-11-18/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyNNEXUQYDIPZUHC-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.66
Rot. Bonds5

About 1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone

1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone (PubChem CID 60644688) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
PubChem CID60644688
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CN1CCCCCC1
InChIInChI=1S/C17H25NO2/c1-3-20-17-9-8-15(14(2)19)12-16(17)13-18-10-6-4-5-7-11-18/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyNNEXUQYDIPZUHC-UHFFFAOYSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-ethoxy-3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119927768
1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903837
1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 112769273
1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride
CID 119927271
1-(4-ethoxy-3-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 82054227
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
1-[4-methoxy-3-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]ethanone
CID 103714072
1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone
CID 63911813
1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde
CID 62656647
1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone
CID 112808311
3-[4-ethoxy-3-(piperidin-1-ylmethyl)phenyl]propan-1-amine
CID 170868003
1-[4-ethoxy-3-[(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenyl]ethanone
CID 167957058

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone (CID 60644688) is 1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CN1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone?
The InChIKey is NNEXUQYDIPZUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-20-17-9-8-15(14(2)19)12-16(17)13-18-10-6-4-5-7-11-18/h8-9,12H,3-7,10-11,13H2,1-2H3.
What are the key properties of 1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone?
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone has a molecular weight of 275.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 60644688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).