3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one

C26H47N3O2 — CID 70548159

IUPAC3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one
SMILESCCC1CNC(=O)CC(C)=N1.CCCCCCCCC=CCCCCC1CCC(=O)N1
InChIInChI=1S/C18H33NO.C8H14N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(20)19-17;1-3-7-5-9-8(11)4-6(2)10-7/h9-10,17H,2-8,11-16H2,1H3,(H,19,20);7H,3-5H2,1-2H3,(H,9,11)
InChIKeyYCSXZTIEBJWJMO-UHFFFAOYSA-N
MW433.68 g/mol
LogP5.88
Rot. Bonds13

About 3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one

3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one (PubChem CID 70548159) has the molecular formula C26H47N3O2 and a molecular weight of 433.68 g/mol. Its IUPAC name is 3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one.

Molecular Properties

Compound Name3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one
PubChem CID70548159
Molecular FormulaC26H47N3O2
Molecular Weight433.68 g/mol
Exact Mass433.37
IUPAC Name3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one
SMILESCCC1CNC(=O)CC(C)=N1.CCCCCCCCC=CCCCCC1CCC(=O)N1
InChIInChI=1S/C18H33NO.C8H14N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(20)19-17;1-3-7-5-9-8(11)4-6(2)10-7/h9-10,17H,2-8,11-16H2,1H3,(H,19,20);7H,3-5H2,1-2H3,(H,9,11)
InChIKeyYCSXZTIEBJWJMO-UHFFFAOYSA-N
XLogP5.88
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one with MolForge

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Related Compounds

azane;2-methylbutan-2-amine;5-octadec-9-enylpyrrolidin-2-one;hydrochloride
CID 173171562
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CID 20527059
4-nonylpyrrolidin-2-one
CID 143116205
4-hexylpyrrolidin-2-one
CID 18921442
azonan-2-one;6-heptylpiperidin-2-one
CID 70430159
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CID 163028765
2-[5-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-2-yl]ethanol
CID 66623851
[(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate
CID 10670493
(5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one
CID 56659135
3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064
3-[(E)-docos-5-enyl]oxolane-2,5-dione
CID 101277078
[(E)-pentadec-3-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316270

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one?
The IUPAC name of 3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one (CID 70548159) is 3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one.
What is the SMILES notation for 3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one?
The canonical SMILES for 3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one is CCC1CNC(=O)CC(C)=N1.CCCCCCCCC=CCCCCC1CCC(=O)N1.
What is the InChIKey of 3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one?
The InChIKey is YCSXZTIEBJWJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO.C8H14N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(20)19-17;1-3-7-5-9-8(11)4-6(2)10-7/h9-10,17H,2-8,11-16H2,1H3,(H,19,20);7H,3-5H2,1-2H3,(H,9,11).
What are the key properties of 3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one?
3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one has a molecular weight of 433.68 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one;5-tetradec-5-enylpyrrolidin-2-one is sourced from PubChem (CID 70548159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).