1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one

C16H24N2O2 — CID 94699665

IUPAC1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(C(C)(C)C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C16H24N2O2/c1-16(2,13-5-7-14(20-3)8-6-13)15(19)18-11-4-9-17-10-12-18/h5-8,17H,4,9-12H2,1-3H3
InChIKeyPKNGAGNRBKOANR-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.79
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one

1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one (PubChem CID 94699665) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one
PubChem CID94699665
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(C(C)(C)C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C16H24N2O2/c1-16(2,13-5-7-14(20-3)8-6-13)15(19)18-11-4-9-17-10-12-18/h5-8,17H,4,9-12H2,1-3H3
InChIKeyPKNGAGNRBKOANR-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one
CID 82250793
1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 82038036
2-methyl-2-[4-(2-methylpropoxy)phenyl]-1-piperazin-1-ylpropan-1-one
CID 95501063
N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 16771863
2-(4-methoxyphenyl)-2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]propan-1-one
CID 75383198
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 113198091
(3R)-3-hydroxy-1-[2-(4-methoxyphenyl)-2-methylpropanoyl]piperidine-3-carboxamide
CID 129486064
2-(4-fluoro-3-methylphenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 82303762
1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride
CID 119417566
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119416007
2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 43327503
1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119415930

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one (CID 94699665) is 1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one is COc1ccc(C(C)(C)C(=O)N2CCCNCC2)cc1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one?
The InChIKey is PKNGAGNRBKOANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,13-5-7-14(20-3)8-6-13)15(19)18-11-4-9-17-10-12-18/h5-8,17H,4,9-12H2,1-3H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one?
1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 94699665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).