1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one

C17H25NO2 — CID 62974335

IUPAC1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)N2CCCOC(C)C2)c1
InChIInChI=1S/C17H25NO2/c1-12-6-7-13(2)16(10-12)17(19)15(4)18-8-5-9-20-14(3)11-18/h6-7,10,14-15H,5,8-9,11H2,1-4H3
InChIKeyBQZDURGIROQJOR-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.99
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one

1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one (PubChem CID 62974335) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
PubChem CID62974335
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)N2CCCOC(C)C2)c1
InChIInChI=1S/C17H25NO2/c1-12-6-7-13(2)16(10-12)17(19)15(4)18-8-5-9-20-14(3)11-18/h6-7,10,14-15H,5,8-9,11H2,1-4H3
InChIKeyBQZDURGIROQJOR-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 60680696
1-(2,5-dimethylphenyl)-2-(3-methoxypiperidin-1-yl)propan-1-one
CID 102960650
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one
CID 115560638
2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one
CID 62062563
1-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 60680101
N-(4-amino-2-methylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propanamide
CID 62989125
methyl 2-(2-methyl-1,4-oxazepan-4-yl)propanoate
CID 62972695
2-(2-methyl-1,4-oxazepan-4-yl)pentan-3-one
CID 64866930
1-(2,4-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 171323393
1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid
CID 82026423
1-(4-ethylphenyl)-2-(2-methylmorpholin-4-yl)propan-1-one
CID 43794581
(2,5-dimethylphenyl)-[(2R)-2-(4-methylpentyl)morpholin-4-yl]methanone
CID 95556503

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one (CID 62974335) is 1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one is Cc1ccc(C)c(C(=O)C(C)N2CCCOC(C)C2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
The InChIKey is BQZDURGIROQJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-6-7-13(2)16(10-12)17(19)15(4)18-8-5-9-20-14(3)11-18/h6-7,10,14-15H,5,8-9,11H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one?
1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one has a molecular weight of 275.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one is sourced from PubChem (CID 62974335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).