1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone

C17H25NO — CID 63622261

IUPAC1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone
SMILESCc1ccc(C)c(C(=O)CN2CCCC(C)CC2)c1
InChIInChI=1S/C17H25NO/c1-13-5-4-9-18(10-8-13)12-17(19)16-11-14(2)6-7-15(16)3/h6-7,11,13H,4-5,8-10,12H2,1-3H3
InChIKeyVKQOQIOKHGUUBA-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.61
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone

1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone (PubChem CID 63622261) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone
PubChem CID63622261
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone
SMILESCc1ccc(C)c(C(=O)CN2CCCC(C)CC2)c1
InChIInChI=1S/C17H25NO/c1-13-5-4-9-18(10-8-13)12-17(19)16-11-14(2)6-7-15(16)3/h6-7,11,13H,4-5,8-10,12H2,1-3H3
InChIKeyVKQOQIOKHGUUBA-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylazepan-1-yl)-1-(2-methylphenyl)ethanone
CID 63622437
1-(2,5-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836556
1-(2,4-dimethylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219443
2-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)ethanone
CID 61445683
1-(2,5-dimethylphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63972910
1-(2,5-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 55215426
1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62031456
1-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 112626432
1-(2-fluorophenyl)-2-(4-methylazepan-1-yl)ethanone
CID 63623184
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(2,5-dimethylphenyl)ethanone
CID 93026027
2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 43219875
1-(2,5-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 110366584

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone (CID 63622261) is 1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone is Cc1ccc(C)c(C(=O)CN2CCCC(C)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone?
The InChIKey is VKQOQIOKHGUUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-13-5-4-9-18(10-8-13)12-17(19)16-11-14(2)6-7-15(16)3/h6-7,11,13H,4-5,8-10,12H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone?
1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone has a molecular weight of 259.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 63622261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).