7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane

C13H27N3 — CID 118887208

IUPAC7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane
SMILES[2H]C1([2H])CCNCCN1C1CCN(C(C)C)CC1
InChIInChI=1S/C13H27N3/c1-12(2)15-9-4-13(5-10-15)16-8-3-6-14-7-11-16/h12-14H,3-11H2,1-2H3/i8D2
InChIKeyFZXCGEZLFRJDIM-MGVXTIMCSA-N
MW227.39 g/mol
LogP1.15
Rot. Bonds2

About 7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane

7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane (PubChem CID 118887208) has the molecular formula C13H27N3 and a molecular weight of 227.39 g/mol. Its IUPAC name is 7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane
PubChem CID118887208
Molecular FormulaC13H27N3
Molecular Weight227.39 g/mol
Exact Mass227.23
IUPAC Name7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane
SMILES[2H]C1([2H])CCNCCN1C1CCN(C(C)C)CC1
InChIInChI=1S/C13H27N3/c1-12(2)15-9-4-13(5-10-15)16-8-3-6-14-7-11-16/h12-14H,3-11H2,1-2H3/i8D2
InChIKeyFZXCGEZLFRJDIM-MGVXTIMCSA-N
XLogP1.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(1-propan-2-ylpiperidin-4-yl)piperazine;1-(1-propan-2-ylpiperidin-4-yl)piperazine
CID 156836053
4-(3-piperazin-1-ylazetidin-1-yl)-1-propan-2-ylazepane
CID 66203370
4-(4-propan-2-ylpiperazin-1-yl)azepane
CID 63903106
4-(azetidin-1-yl)-1-propan-2-ylpiperidine
CID 21054794
tert-butyl 4-(7,7-dideuterio-1,4-diazepan-1-yl)piperidine-1-carboxylate
CID 118887212
1,4-diazabicyclo[6.2.0]decane
CID 118210284
1-propan-2-ylpiperazine;vanadium
CID 162375922
1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 158027588
1-cyclopentylpiperazine;ethane
CID 143559542
4-methoxy-1-(1-propan-2-ylpiperidin-4-yl)piperidine
CID 146498238
propan-2-ylcyclopentane;1-propan-2-ylpiperazine;4-propan-2-ylpiperidine
CID 167698824
1-piperidin-4-yl-1,4-diazepane
CID 53414008

Frequently Asked Questions

What is the IUPAC name of 7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane?
The IUPAC name of 7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane (CID 118887208) is 7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane.
What is the SMILES notation for 7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane?
The canonical SMILES for 7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane is [2H]C1([2H])CCNCCN1C1CCN(C(C)C)CC1.
What is the InChIKey of 7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane?
The InChIKey is FZXCGEZLFRJDIM-MGVXTIMCSA-N. The full InChI is InChI=1S/C13H27N3/c1-12(2)15-9-4-13(5-10-15)16-8-3-6-14-7-11-16/h12-14H,3-11H2,1-2H3/i8D2.
What are the key properties of 7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane?
7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane has a molecular weight of 227.39 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dideuterio-1-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane is sourced from PubChem (CID 118887208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).