1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione

C20H31N3O3 — CID 7048926

IUPAC1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCC/N=C/C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C20H31N3O3/c1-2-13-21-14-17-18(24)22(15-9-5-3-6-10-15)20(26)23(19(17)25)16-11-7-4-8-12-16/h14-17H,2-13H2,1H3/b21-14+
InChIKeyTYRUTZCIJKIIGW-KGENOOAVSA-N
MW361.49 g/mol
LogP3.54
Rot. Bonds5

About 1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione

1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7048926) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7048926
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCC/N=C/C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C20H31N3O3/c1-2-13-21-14-17-18(24)22(15-9-5-3-6-10-15)20(26)23(19(17)25)16-11-7-4-8-12-16/h14-17H,2-13H2,1H3/b21-14+
InChIKeyTYRUTZCIJKIIGW-KGENOOAVSA-N
XLogP3.54
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
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

Barbituric acid, 1,3-dicyclohexyl-5-methyl-
CID 12922
Barbituric acid, 1,3-dicyclohexyl-5-isopropyl-
CID 120782
Barbituric acid, 1,3-dicyclohexyl-5-ethyl-
CID 13325
5-(Cyclopentyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7302964
1,3-Dicyclohexyl-6-methylimino-1,3-diazinane-2,4-dione
CID 145918502
1,3-Dicyclohexyl-5-[(dimethylhydrazinylidene)methyl]-1,3-diazinane-2,4,6-trione
CID 145922006
1,3-Dicyclohexyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6983380
5-(Hexyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029622
1,3-Dicyclohexyl-5-(pentyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048924
1,3-Dicyclohexyl-5-(cyclohexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048925
1,3-Dicyclohexyl-5-(2-methylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048927
Cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 7285010

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7048926) is 1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione is CCC/N=C/C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is TYRUTZCIJKIIGW-KGENOOAVSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-2-13-21-14-17-18(24)22(15-9-5-3-6-10-15)20(26)23(19(17)25)16-11-7-4-8-12-16/h14-17H,2-13H2,1H3/b21-14+.
What are the key properties of 1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione?
1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 361.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7048926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).