1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione

C21H34N2O3 — CID 12944

IUPAC1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCCCC(C)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C21H34N2O3/c1-3-10-15(2)18-19(24)22(16-11-6-4-7-12-16)21(26)23(20(18)25)17-13-8-5-9-14-17/h15-18H,3-14H2,1-2H3
InChIKeyCAVKMJKZGHQJLC-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.49
Rot. Bonds5

About 1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione

1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 12944) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
PubChem CID12944
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCCCC(C)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C21H34N2O3/c1-3-10-15(2)18-19(24)22(16-11-6-4-7-12-16)21(26)23(20(18)25)17-13-8-5-9-14-17/h15-18H,3-14H2,1-2H3
InChIKeyCAVKMJKZGHQJLC-UHFFFAOYSA-N
XLogP4.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione (CID 12944) is 1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione is CCCC(C)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is CAVKMJKZGHQJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-3-10-15(2)18-19(24)22(16-11-6-4-7-12-16)21(26)23(20(18)25)17-13-8-5-9-14-17/h15-18H,3-14H2,1-2H3.
What are the key properties of 1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione?
1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 362.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 12944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).