2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one

C18H27NO2 — CID 65282810

IUPAC2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)N2CCCC(C)(C)CC2)cc1
InChIInChI=1S/C18H27NO2/c1-14(19-12-5-10-18(2,3)11-13-19)17(20)15-6-8-16(21-4)9-7-15/h6-9,14H,5,10-13H2,1-4H3
InChIKeyDVDVVSQVGPUYPC-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.78
Rot. Bonds4

About 2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one

2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one (PubChem CID 65282810) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
PubChem CID65282810
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)N2CCCC(C)(C)CC2)cc1
InChIInChI=1S/C18H27NO2/c1-14(19-12-5-10-18(2,3)11-13-19)17(20)15-6-8-16(21-4)9-7-15/h6-9,14H,5,10-13H2,1-4H3
InChIKeyDVDVVSQVGPUYPC-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

2-(4,4-dimethylpiperidin-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 62931770
1-(4-methoxyphenyl)-2-piperidin-1-ylpropan-1-one
CID 43227136
2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one
CID 65282863
2-(4-ethyl-4-methylpiperidin-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 63158465
2-(2,2-dimethylpyrrolidin-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 63217349
2-(4-hydroxypiperidin-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 60680419
1-(4-methoxyphenyl)-2-(3-methoxypiperidin-1-yl)propan-1-one
CID 102960681
1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 43227288
2-(4-aminopiperidin-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 62029201
2-[4-(hydroxymethyl)piperidin-1-yl]-1-(4-methoxyphenyl)propan-1-one
CID 62024780
1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
CID 107405309
2-(3-aminopyrrolidin-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 62068455

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one (CID 65282810) is 2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)C(C)N2CCCC(C)(C)CC2)cc1.
What is the InChIKey of 2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is DVDVVSQVGPUYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14(19-12-5-10-18(2,3)11-13-19)17(20)15-6-8-16(21-4)9-7-15/h6-9,14H,5,10-13H2,1-4H3.
What are the key properties of 2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one?
2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 65282810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).