1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone

C18H27NO2 — CID 134007939

IUPAC1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCCCCC2)ccc1C(C)C
InChIInChI=1S/C18H27NO2/c1-14(2)17-9-8-16(12-15(17)3)21-13-18(20)19-10-6-4-5-7-11-19/h8-9,12,14H,4-7,10-11,13H2,1-3H3
InChIKeyLNWIJFCHZCHKPO-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.90
Rot. Bonds4

About 1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone

1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone (PubChem CID 134007939) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
PubChem CID134007939
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCCCCC2)ccc1C(C)C
InChIInChI=1S/C18H27NO2/c1-14(2)17-9-8-16(12-15(17)3)21-13-18(20)19-10-6-4-5-7-11-19/h8-9,12,14H,4-7,10-11,13H2,1-3H3
InChIKeyLNWIJFCHZCHKPO-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methyl-4-propan-2-ylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119403032
N-cyclopropyl-2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]propanamide
CID 51299600
1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 55904195
2-[4-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-N-propylacetamide
CID 134014558
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 108544348
2-(3-methyl-4-propan-2-ylphenoxy)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 99697772
2-(3-methyl-4-propan-2-ylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 1185687
2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997821
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate
CID 23905536
1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 112978566
1-(5-methyl-2,3-dihydroindol-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 155953056
2-[3-[(1R)-1-aminoethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 30118492

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone (CID 134007939) is 1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone is Cc1cc(OCC(=O)N2CCCCCC2)ccc1C(C)C.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone?
The InChIKey is LNWIJFCHZCHKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14(2)17-9-8-16(12-15(17)3)21-13-18(20)19-10-6-4-5-7-11-19/h8-9,12,14H,4-7,10-11,13H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone?
1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone has a molecular weight of 289.42 g/mol, XLogP of 3.90, 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-(3-methyl-4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 134007939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).