1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone

C16H23NO3 — CID 56890181

IUPAC1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CCCC(O)(CO)CC2)c1
InChIInChI=1S/C16H23NO3/c1-13(19)15-5-2-4-14(10-15)11-17-8-3-6-16(20,12-18)7-9-17/h2,4-5,10,18,20H,3,6-9,11-12H2,1H3
InChIKeyFRLQZZSQTGSIRM-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.60
Rot. Bonds4

About 1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone

1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone (PubChem CID 56890181) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone
PubChem CID56890181
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CCCC(O)(CO)CC2)c1
InChIInChI=1S/C16H23NO3/c1-13(19)15-5-2-4-14(10-15)11-17-8-3-6-16(20,12-18)7-9-17/h2,4-5,10,18,20H,3,6-9,11-12H2,1H3
InChIKeyFRLQZZSQTGSIRM-UHFFFAOYSA-N
XLogP1.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone with MolForge

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Related Compounds

1-(3-{[3-(2-Hydroxyethyl)-4-(3-methyl-2-buten-1-yl)-1-piperazinyl]methyl}phenyl)ethanone
CID 16190597
1-(3-{[3-(2-Hydroxyethyl)-4-isopropylpiperazin-1-yl]methyl}phenyl)ethanone
CID 16191153
1-(3-{[3-(2-Hydroxyethyl)-4-isobutyl-1-piperazinyl]methyl}phenyl)ethanone
CID 16191480
1-[(4'-Fluoro-3-biphenylyl)carbonyl]-4-(hydroxymethyl)-4-azepanol
CID 56881953
3-{[4-Hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}benzonitrile
CID 56907666
1-(3-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)ethanone
CID 70734187
1-(2-Fluoro-4-methylbenzoyl)-4-(hydroxymethyl)-4-azepanol
CID 56898651
[3-(4-fluorophenyl)phenyl]-[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707323
[3-(4-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707324
(2-fluoro-4-methylphenyl)-[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95723571
(2-fluoro-4-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95723572
4-(Hydroxymethyl)-1-[(4'-propyl-4-biphenylyl)carbonyl]-4-azepanol
CID 56891115

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone (CID 56890181) is 1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone is CC(=O)c1cccc(CN2CCCC(O)(CO)CC2)c1.
What is the InChIKey of 1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone?
The InChIKey is FRLQZZSQTGSIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13(19)15-5-2-4-14(10-15)11-17-8-3-6-16(20,12-18)7-9-17/h2,4-5,10,18,20H,3,6-9,11-12H2,1H3.
What are the key properties of 1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone?
1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone has a molecular weight of 277.36 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 56890181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).