ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene

C20H40N2O — CID 171656800

IUPACethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene
SMILESC=CCCC.CC.CCC(C)CC(=O)N1C2CCC1CN(C)C2
InChIInChI=1S/C13H24N2O.C5H10.C2H6/c1-4-10(2)7-13(16)15-11-5-6-12(15)9-14(3)8-11;1-3-5-4-2;1-2/h10-12H,4-9H2,1-3H3;3H,1,4-5H2,2H3;1-2H3
InChIKeyLZZBPABYLWFVKH-UHFFFAOYSA-N
MW324.55 g/mol
LogP4.73
Rot. Bonds5

About ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene

ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene (PubChem CID 171656800) has the molecular formula C20H40N2O and a molecular weight of 324.55 g/mol. Its IUPAC name is ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene.

Molecular Properties

Compound Nameethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene
PubChem CID171656800
Molecular FormulaC20H40N2O
Molecular Weight324.55 g/mol
Exact Mass324.31
IUPAC Nameethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene
SMILESC=CCCC.CC.CCC(C)CC(=O)N1C2CCC1CN(C)C2
InChIInChI=1S/C13H24N2O.C5H10.C2H6/c1-4-10(2)7-13(16)15-11-5-6-12(15)9-14(3)8-11;1-3-5-4-2;1-2/h10-12H,4-9H2,1-3H3;3H,1,4-5H2,2H3;1-2H3
InChIKeyLZZBPABYLWFVKH-UHFFFAOYSA-N
XLogP4.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene?
The IUPAC name of ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene (CID 171656800) is ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene.
What is the SMILES notation for ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene?
The canonical SMILES for ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene is C=CCCC.CC.CCC(C)CC(=O)N1C2CCC1CN(C)C2.
What is the InChIKey of ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene?
The InChIKey is LZZBPABYLWFVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O.C5H10.C2H6/c1-4-10(2)7-13(16)15-11-5-6-12(15)9-14(3)8-11;1-3-5-4-2;1-2/h10-12H,4-9H2,1-3H3;3H,1,4-5H2,2H3;1-2H3.
What are the key properties of ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene?
ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene has a molecular weight of 324.55 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-1-one;pent-1-ene is sourced from PubChem (CID 171656800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).