1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C23H39N5O3+2 — CID 7285083

IUPAC1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1C(/C=N/CC[NH+]2CC[NH2+]CC2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIInChI=1S/C23H37N5O3/c29-21-20(17-25-13-16-26-14-11-24-12-15-26)22(30)28(19-9-5-2-6-10-19)23(31)27(21)18-7-3-1-4-8-18/h17-20,24H,1-16H2/p+2/b25-17+
InChIKeyFQTBVOUKKGLOAV-KOEQRZSOSA-P
MW433.60 g/mol
LogP-0.41
Rot. Bonds6

About 1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7285083) has the molecular formula C23H39N5O3+2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7285083
Molecular FormulaC23H39N5O3+2
Molecular Weight433.60 g/mol
Exact Mass433.30
IUPAC Name1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1C(/C=N/CC[NH+]2CC[NH2+]CC2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIInChI=1S/C23H37N5O3/c29-21-20(17-25-13-16-26-14-11-24-12-15-26)22(30)28(19-9-5-2-6-10-19)23(31)27(21)18-7-3-1-4-8-18/h17-20,24H,1-16H2/p+2/b25-17+
InChIKeyFQTBVOUKKGLOAV-KOEQRZSOSA-P
XLogP-0.41
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dicyclohexyl-5-(cyclohexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048925
Cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 7285010
5-[3-(Cyclohexylamino)propyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7285011
1,3-Dicyclohexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7285084
Cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
CID 7307156
1,3-Dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7336033
2-[(1-Cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 7367154
1-Cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7367155
(5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367293
(5R)-1-cyclohexyl-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367294
(5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367302
(5R)-1-cyclohexyl-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367303

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7285083) is 1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1C(/C=N/CC[NH+]2CC[NH2+]CC2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FQTBVOUKKGLOAV-KOEQRZSOSA-P. The full InChI is InChI=1S/C23H37N5O3/c29-21-20(17-25-13-16-26-14-11-24-12-15-26)22(30)28(19-9-5-2-6-10-19)23(31)27(21)18-7-3-1-4-8-18/h17-20,24H,1-16H2/p+2/b25-17+.
What are the key properties of 1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 433.60 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7285083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).