3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one

C19H28N2O3 — CID 110798749

IUPAC3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)14-17(22)20-10-7-11-21(13-12-20)18(23)15-24-16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3
InChIKeyJSJTUFPWDXVLFY-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.56
Rot. Bonds4

About 3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one

3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110798749) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110798749
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)14-17(22)20-10-7-11-21(13-12-20)18(23)15-24-16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3
InChIKeyJSJTUFPWDXVLFY-UHFFFAOYSA-N
XLogP2.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 110346834
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108547727
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798756
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 47072316

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one (CID 110798749) is 3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is JSJTUFPWDXVLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)14-17(22)20-10-7-11-21(13-12-20)18(23)15-24-16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 332.44 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110798749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).