2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one

C22H43N3O — CID 20527059

IUPAC2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one
SMILESCCC1CNC(=O)CC/C=N\1.CCCCCCCCCCC1CCCN1
InChIInChI=1S/C14H29N.C8H14N2O/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15-14;1-2-7-6-10-8(11)4-3-5-9-7/h14-15H,2-13H2,1H3;5,7H,2-4,6H2,1H3,(H,10,11)/b;9-5-
InChIKeyRWOIJYCCXQGCLH-INFYKWCESA-N
MW365.61 g/mol
LogP5.01
Rot. Bonds10

About 2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one

2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one (PubChem CID 20527059) has the molecular formula C22H43N3O and a molecular weight of 365.61 g/mol. Its IUPAC name is 2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one.

Molecular Properties

Compound Name2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one
PubChem CID20527059
Molecular FormulaC22H43N3O
Molecular Weight365.61 g/mol
Exact Mass365.34
IUPAC Name2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one
SMILESCCC1CNC(=O)CC/C=N\1.CCCCCCCCCCC1CCCN1
InChIInChI=1S/C14H29N.C8H14N2O/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15-14;1-2-7-6-10-8(11)4-3-5-9-7/h14-15H,2-13H2,1H3;5,7H,2-4,6H2,1H3,(H,10,11)/b;9-5-
InChIKeyRWOIJYCCXQGCLH-INFYKWCESA-N
XLogP5.01
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one?
The IUPAC name of 2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one (CID 20527059) is 2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one.
What is the SMILES notation for 2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one?
The canonical SMILES for 2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one is CCC1CNC(=O)CC/C=N\1.CCCCCCCCCCC1CCCN1.
What is the InChIKey of 2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one?
The InChIKey is RWOIJYCCXQGCLH-INFYKWCESA-N. The full InChI is InChI=1S/C14H29N.C8H14N2O/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15-14;1-2-7-6-10-8(11)4-3-5-9-7/h14-15H,2-13H2,1H3;5,7H,2-4,6H2,1H3,(H,10,11)/b;9-5-.
What are the key properties of 2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one?
2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one has a molecular weight of 365.61 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylpyrrolidine;3-ethyl-2,3,6,7-tetrahydro-1H-1,4-diazocin-8-one is sourced from PubChem (CID 20527059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).