ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

C16H32N2O — CID 155750957

IUPACethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCC.CCCCCN1C[C@H]2CC[C@@H](C1)N2C(=O)CC
InChIInChI=1S/C14H26N2O.C2H6/c1-3-5-6-9-15-10-12-7-8-13(11-15)16(12)14(17)4-2;1-2/h12-13H,3-11H2,1-2H3;1-2H3/t12-,13+;
InChIKeyHZJVSRCCTKIALC-OEEJBDNKSA-N
MW268.44 g/mol
LogP3.29
Rot. Bonds5

About ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 155750957) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.

Molecular Properties

Compound Nameethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID155750957
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Nameethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCC.CCCCCN1C[C@H]2CC[C@@H](C1)N2C(=O)CC
InChIInChI=1S/C14H26N2O.C2H6/c1-3-5-6-9-15-10-12-7-8-13(11-15)16(12)14(17)4-2;1-2/h12-13H,3-11H2,1-2H3;1-2H3/t12-,13+;
InChIKeyHZJVSRCCTKIALC-OEEJBDNKSA-N
XLogP3.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S)-8-methyl-3-pentyl-3,8-diazabicyclo[3.2.1]octane
CID 156795020
ethane;(1S,5R)-3-pentyl-8-propyl-3,8-diazabicyclo[3.2.1]octane
CID 167520832
3-heptyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 165145974
1-(2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
CID 155751712
1-[(1S,5R)-3-(5-methylhexyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
CID 155402146
(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
CID 129411144
(1S,5R)-3-(5-methylhexyl)-8-(2-methyloctyl)-3,8-diazabicyclo[3.2.1]octane
CID 170040117
1-pentylpiperidine-3,4-diol
CID 69410100
2-amino-1-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone
CID 119900077
1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 98178070
(1S,5R)-8-(2-hexyloctyl)-3-(5-methylnonyl)-3,8-diazabicyclo[3.2.1]octane
CID 170006831
(1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane
CID 170008963

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The IUPAC name of ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (CID 155750957) is ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.
What is the SMILES notation for ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The canonical SMILES for ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is CC.CCCCCN1C[C@H]2CC[C@@H](C1)N2C(=O)CC.
What is the InChIKey of ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The InChIKey is HZJVSRCCTKIALC-OEEJBDNKSA-N. The full InChI is InChI=1S/C14H26N2O.C2H6/c1-3-5-6-9-15-10-12-7-8-13(11-15)16(12)14(17)4-2;1-2/h12-13H,3-11H2,1-2H3;1-2H3/t12-,13+;.
What are the key properties of ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 268.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(1S,5R)-3-pentyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is sourced from PubChem (CID 155750957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).