1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone

C18H27NO2 — CID 82037445

IUPAC1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(C)CN2CCCCCC2)cc1
InChIInChI=1S/C18H27NO2/c1-15(13-19-11-5-3-4-6-12-19)14-21-18-9-7-17(8-10-18)16(2)20/h7-10,15H,3-6,11-14H2,1-2H3
InChIKeyPHGFGLSBUBTSSU-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.78
Rot. Bonds6

About 1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone

1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone (PubChem CID 82037445) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone
PubChem CID82037445
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(C)CN2CCCCCC2)cc1
InChIInChI=1S/C18H27NO2/c1-15(13-19-11-5-3-4-6-12-19)14-21-18-9-7-17(8-10-18)16(2)20/h7-10,15H,3-6,11-14H2,1-2H3
InChIKeyPHGFGLSBUBTSSU-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 82037453
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
1-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone
CID 4551855
1-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926891
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7125581
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
CID 2950389
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate
CID 3518904
hydron;1-[4-(2-methylpropoxy)phenyl]-3-piperidin-1-ylpropan-1-one;chloride
CID 644984
4-(cyclopropylmethoxy)-N-(1-piperidin-1-ylpropan-2-yl)benzamide
CID 60571522

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone (CID 82037445) is 1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone is CC(=O)c1ccc(OCC(C)CN2CCCCCC2)cc1.
What is the InChIKey of 1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone?
The InChIKey is PHGFGLSBUBTSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-15(13-19-11-5-3-4-6-12-19)14-21-18-9-7-17(8-10-18)16(2)20/h7-10,15H,3-6,11-14H2,1-2H3.
What are the key properties of 1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone?
1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone has a molecular weight of 289.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone is sourced from PubChem (CID 82037445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).