1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate

C21H38N2O3 — CID 70550078

IUPAC1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)N1CCC/N=C(/C)CC1=O
InChIInChI=1S/C21H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-21(25)26-19(3)23-16-13-15-22-18(2)17-20(23)24/h19H,4-17H2,1-3H3/b22-18-
InChIKeyNPOWWCWAUTWDGY-PYCFMQQDSA-N
MW366.55 g/mol
LogP4.88
Rot. Bonds12

About 1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate

1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate (PubChem CID 70550078) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is 1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate.

Molecular Properties

Compound Name1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate
PubChem CID70550078
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Name1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)N1CCC/N=C(/C)CC1=O
InChIInChI=1S/C21H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-21(25)26-19(3)23-16-13-15-22-18(2)17-20(23)24/h19H,4-17H2,1-3H3/b22-18-
InChIKeyNPOWWCWAUTWDGY-PYCFMQQDSA-N
XLogP4.88
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate with MolForge

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Launch Full Analysis

Related Compounds

4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
CID 70521752
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
1-methoxyethyl hexadecanoate
CID 20514386
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
1-hydroxyethyl hexadecanoate
CID 87454687
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-hydroxyethyl decanoate
CID 176884014
1-(dimethylamino)ethyl nonanoate
CID 88815154
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate?
The IUPAC name of 1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate (CID 70550078) is 1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate.
What is the SMILES notation for 1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate?
The canonical SMILES for 1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate is CCCCCCCCCCCC(=O)OC(C)N1CCC/N=C(/C)CC1=O.
What is the InChIKey of 1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate?
The InChIKey is NPOWWCWAUTWDGY-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-21(25)26-19(3)23-16-13-15-22-18(2)17-20(23)24/h19H,4-17H2,1-3H3/b22-18-.
What are the key properties of 1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate?
1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate has a molecular weight of 366.55 g/mol, XLogP of 4.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate is sourced from PubChem (CID 70550078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).