2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione

C26H40N2O4 — CID 40731593

IUPAC2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione
SMILESCCC/C(=N\CCCCCC/N=C(\CCC)C1C(=O)CCCC1=O)C1C(=O)CCCC1=O
InChIInChI=1S/C26H40N2O4/c1-3-11-19(25-21(29)13-9-14-22(25)30)27-17-7-5-6-8-18-28-20(12-4-2)26-23(31)15-10-16-24(26)32/h25-26H,3-18H2,1-2H3/b27-19+,28-20+
InChIKeyAPPDACCLYUWKBS-MKYUKRCKSA-N
MW444.62 g/mol
LogP4.91
Rot. Bonds13

About 2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione

2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione (PubChem CID 40731593) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione
PubChem CID40731593
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione
SMILESCCC/C(=N\CCCCCC/N=C(\CCC)C1C(=O)CCCC1=O)C1C(=O)CCCC1=O
InChIInChI=1S/C26H40N2O4/c1-3-11-19(25-21(29)13-9-14-22(25)30)27-17-7-5-6-8-18-28-20(12-4-2)26-23(31)15-10-16-24(26)32/h25-26H,3-18H2,1-2H3/b27-19+,28-20+
InChIKeyAPPDACCLYUWKBS-MKYUKRCKSA-N
XLogP4.91
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-Acetylcyclohexylidene)cyclohexylamine
CID 539371
3-(2,3,4,5-Tetrahydropyridin-6-yl)spiro[5.5]undecane-2,4-dione
CID 53648228
2-(4-Ethyl-2,3,4,5-tetrahydropyridin-6-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 53681879
5-Propan-2-yl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 53717461
2-(2,4-Dimethyl-2,3,4,5-tetrahydropyridin-6-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 53813541
2-(4-Ethyl-2,3,4,5-tetrahydropyridin-6-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 53860751
5,5-Dimethyl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 53898432
5-Ethyl-2-(4-ethyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 53901885
2-(4-Methyl-2,3,4,5-tetrahydropyridin-6-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 53918927
5-Pentan-3-yl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 53966939
5-Methyl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 54225194
5-Butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 54328049

Frequently Asked Questions

What is the IUPAC name of 2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione (CID 40731593) is 2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione is CCC/C(=N\CCCCCC/N=C(\CCC)C1C(=O)CCCC1=O)C1C(=O)CCCC1=O.
What is the InChIKey of 2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione?
The InChIKey is APPDACCLYUWKBS-MKYUKRCKSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-3-11-19(25-21(29)13-9-14-22(25)30)27-17-7-5-6-8-18-28-20(12-4-2)26-23(31)15-10-16-24(26)32/h25-26H,3-18H2,1-2H3/b27-19+,28-20+.
What are the key properties of 2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione?
2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione has a molecular weight of 444.62 g/mol, XLogP of 4.91, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[6-[1-(2,6-dioxocyclohexyl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 40731593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).