4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one

C22H43N3O — CID 70549360

IUPAC4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one
SMILESCCCCCCCCCCCCCCNC(C)N1CC/N=C\CCC1=O
InChIInChI=1S/C22H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-21(2)25-20-19-23-17-15-16-22(25)26/h17,21,24H,3-16,18-20H2,1-2H3/b23-17-
InChIKeyCZKYZNJLBBJJCT-QJOMJCCJSA-N
MW365.61 g/mol
LogP5.32
Rot. Bonds15

About 4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one

4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one (PubChem CID 70549360) has the molecular formula C22H43N3O and a molecular weight of 365.61 g/mol. Its IUPAC name is 4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one.

Molecular Properties

Compound Name4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one
PubChem CID70549360
Molecular FormulaC22H43N3O
Molecular Weight365.61 g/mol
Exact Mass365.34
IUPAC Name4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one
SMILESCCCCCCCCCCCCCCNC(C)N1CC/N=C\CCC1=O
InChIInChI=1S/C22H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-21(2)25-20-19-23-17-15-16-22(25)26/h17,21,24H,3-16,18-20H2,1-2H3/b23-17-
InChIKeyCZKYZNJLBBJJCT-QJOMJCCJSA-N
XLogP5.32
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 55.32
H-Bond Donors ≤ 51
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 4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one?
The IUPAC name of 4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one (CID 70549360) is 4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one.
What is the SMILES notation for 4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one?
The canonical SMILES for 4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one is CCCCCCCCCCCCCCNC(C)N1CC/N=C\CCC1=O.
What is the InChIKey of 4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one?
The InChIKey is CZKYZNJLBBJJCT-QJOMJCCJSA-N. The full InChI is InChI=1S/C22H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-24-21(2)25-20-19-23-17-15-16-22(25)26/h17,21,24H,3-16,18-20H2,1-2H3/b23-17-.
What are the key properties of 4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one?
4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one has a molecular weight of 365.61 g/mol, XLogP of 5.32, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one is sourced from PubChem (CID 70549360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).