1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone

C17H33N3O — CID 43252003

IUPAC1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone
SMILESCC(CN)CN1CCCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C17H33N3O/c1-15(13-18)14-19-8-5-9-20(11-10-19)17(21)12-16-6-3-2-4-7-16/h15-16H,2-14,18H2,1H3
InChIKeyWRECASDEHSFTED-UHFFFAOYSA-N
MW295.47 g/mol
LogP2.09
Rot. Bonds5

About 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone

1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone (PubChem CID 43252003) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone
PubChem CID43252003
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone
SMILESCC(CN)CN1CCCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C17H33N3O/c1-15(13-18)14-19-8-5-9-20(11-10-19)17(21)12-16-6-3-2-4-7-16/h15-16H,2-14,18H2,1H3
InChIKeyWRECASDEHSFTED-UHFFFAOYSA-N
XLogP2.09
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 43252018
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 112601684
1-[4-(2-aminoacetyl)piperazin-1-yl]-2-cyclohexylethanone
CID 119313911
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(2-methylcyclopentyl)methanone
CID 107174533
2-cyclopropyl-1-(4-ethyl-1,4-diazepan-1-yl)ethanone
CID 91255593
4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide
CID 79159522
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-cyclobutylethanone
CID 103161379
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205380
2-cyclohexyl-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 155469719
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119859721
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107174530

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone (CID 43252003) is 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone is CC(CN)CN1CCCN(C(=O)CC2CCCCC2)CC1.
What is the InChIKey of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone?
The InChIKey is WRECASDEHSFTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O/c1-15(13-18)14-19-8-5-9-20(11-10-19)17(21)12-16-6-3-2-4-7-16/h15-16H,2-14,18H2,1H3.
What are the key properties of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone?
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone has a molecular weight of 295.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 43252003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).