1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one

C15H22N2O — CID 82244369

IUPAC1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one
SMILESCC1CCN(C(=O)CCc2ccccc2)CCN1
InChIInChI=1S/C15H22N2O/c1-13-9-11-17(12-10-16-13)15(18)8-7-14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3
InChIKeyANGHXODQSWQQGK-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.83
Rot. Bonds3

About 1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one

1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one (PubChem CID 82244369) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one
PubChem CID82244369
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one
SMILESCC1CCN(C(=O)CCc2ccccc2)CCN1
InChIInChI=1S/C15H22N2O/c1-13-9-11-17(12-10-16-13)15(18)8-7-14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3
InChIKeyANGHXODQSWQQGK-UHFFFAOYSA-N
XLogP1.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylpiperazin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119260845
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 6930824
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-[4-(2-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119470130
1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 119577753
3-(4-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 81426214
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
(2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide
CID 120637262
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one?
The IUPAC name of 1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one (CID 82244369) is 1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one is CC1CCN(C(=O)CCc2ccccc2)CCN1.
What is the InChIKey of 1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one?
The InChIKey is ANGHXODQSWQQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-13-9-11-17(12-10-16-13)15(18)8-7-14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3.
What are the key properties of 1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one?
1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one has a molecular weight of 246.35 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,4-diazepan-1-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 82244369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).