aziridin-2-one;2-dodecylbut-2-enediamide

C18H33N3O3 — CID 173362709

IUPACaziridin-2-one;2-dodecylbut-2-enediamide
SMILESCCCCCCCCCCCCC(=CC(N)=O)C(N)=O.O=C1CN1
InChIInChI=1S/C16H30N2O2.C2H3NO/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(18)20)13-15(17)19;4-2-1-3-2/h13H,2-12H2,1H3,(H2,17,19)(H2,18,20);1H2,(H,3,4)
InChIKeyGAYSQBHSUKHIGA-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.31
Rot. Bonds13

About aziridin-2-one;2-dodecylbut-2-enediamide

aziridin-2-one;2-dodecylbut-2-enediamide (PubChem CID 173362709) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is aziridin-2-one;2-dodecylbut-2-enediamide.

Molecular Properties

Compound Nameaziridin-2-one;2-dodecylbut-2-enediamide
PubChem CID173362709
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nameaziridin-2-one;2-dodecylbut-2-enediamide
SMILESCCCCCCCCCCCCC(=CC(N)=O)C(N)=O.O=C1CN1
InChIInChI=1S/C16H30N2O2.C2H3NO/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(18)20)13-15(17)19;4-2-1-3-2/h13H,2-12H2,1H3,(H2,17,19)(H2,18,20);1H2,(H,3,4)
InChIKeyGAYSQBHSUKHIGA-UHFFFAOYSA-N
XLogP2.31
TPSA125.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-octadecylbut-2-enediamide
CID 73412414
(Z)-2-tetradecylbut-2-enediamide
CID 174956271
2-ethylideneoctadecanamide
CID 141119567
3-methylpentadec-2-enamide
CID 174903366
2-dodecylpentadec-2-enamide
CID 173002797
2-nonylidenedodecanediamide
CID 154630805
nonacosanamide
CID 21105912
tetradecanamide
CID 175692014
tetrapentacontanamide
CID 139682680
dodecanoic acid;imidazolidine-2,4-dione
CID 174508085
2-benzylideneicosanamide
CID 167436455
2-[3-(butylamino)propylidene]decanamide
CID 174854372

Frequently Asked Questions

What is the IUPAC name of aziridin-2-one;2-dodecylbut-2-enediamide?
The IUPAC name of aziridin-2-one;2-dodecylbut-2-enediamide (CID 173362709) is aziridin-2-one;2-dodecylbut-2-enediamide.
What is the SMILES notation for aziridin-2-one;2-dodecylbut-2-enediamide?
The canonical SMILES for aziridin-2-one;2-dodecylbut-2-enediamide is CCCCCCCCCCCCC(=CC(N)=O)C(N)=O.O=C1CN1.
What is the InChIKey of aziridin-2-one;2-dodecylbut-2-enediamide?
The InChIKey is GAYSQBHSUKHIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.C2H3NO/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(18)20)13-15(17)19;4-2-1-3-2/h13H,2-12H2,1H3,(H2,17,19)(H2,18,20);1H2,(H,3,4).
What are the key properties of aziridin-2-one;2-dodecylbut-2-enediamide?
aziridin-2-one;2-dodecylbut-2-enediamide has a molecular weight of 339.48 g/mol, XLogP of 2.31, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-2-one;2-dodecylbut-2-enediamide is sourced from PubChem (CID 173362709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).