1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one

C16H24N2O — CID 6467944

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCCN(C)CC1)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-3-15(14-8-5-4-6-9-14)16(19)18-11-7-10-17(2)12-13-18/h4-6,8-9,15H,3,7,10-13H2,1-2H3
InChIKeyVSTLEBBVUONCLN-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.34
Rot. Bonds3

About 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one

1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one (PubChem CID 6467944) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
PubChem CID6467944
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCCN(C)CC1)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-3-15(14-8-5-4-6-9-14)16(19)18-11-7-10-17(2)12-13-18/h4-6,8-9,15H,3,7,10-13H2,1-2H3
InChIKeyVSTLEBBVUONCLN-UHFFFAOYSA-N
XLogP2.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 43251729
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 122343368
1-(4-methylpiperazin-1-yl)-2,3-diphenylpropan-1-one
CID 71449759
(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95985415
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one
CID 107406380
(2S)-1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124966274
4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide
CID 134700436
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one (CID 6467944) is 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one is CCC(C(=O)N1CCCN(C)CC1)c1ccccc1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one?
The InChIKey is VSTLEBBVUONCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-15(14-8-5-4-6-9-14)16(19)18-11-7-10-17(2)12-13-18/h4-6,8-9,15H,3,7,10-13H2,1-2H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one?
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 6467944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).