1,3-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione

C22H24N2O3 — CID 49805859

IUPAC1,3-bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione
SMILESC1C(=O)N(C(=O)N(C1=O)CCCC2=CC=CC=C2)CCCC3=CC=CC=C3
InChIInChI=1S/C22H24N2O3/c25-20-17-21(26)24(16-8-14-19-11-5-2-6-12-19)22(27)23(20)15-7-13-18-9-3-1-4-10-18/h1-6,9-12H,7-8,13-17H2
InChIKeyKEKHWOBKEZUIPS-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.80
Rot. Bonds8

About 1,3-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione

1,3-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione (PubChem CID 49805859) has the molecular formula C22H24N2O3 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1,3-bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione
PubChem CID49805859
Molecular FormulaC22H24N2O3
Molecular Weight364.40 g/mol
Exact Mass364.18
IUPAC Name1,3-bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione
SMILESC1C(=O)N(C(=O)N(C1=O)CCCC2=CC=CC=C2)CCCC3=CC=CC=C3
InChIInChI=1S/C22H24N2O3/c25-20-17-21(26)24(16-8-14-19-11-5-2-6-12-19)22(27)23(20)15-7-13-18-9-3-1-4-10-18/h1-6,9-12H,7-8,13-17H2
InChIKeyKEKHWOBKEZUIPS-UHFFFAOYSA-N
XLogP3.80
TPSA57.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity478

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.80
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-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione (CID 49805859) is 1,3-bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione is C1C(=O)N(C(=O)N(C1=O)CCCC2=CC=CC=C2)CCCC3=CC=CC=C3.
What is the InChIKey of 1,3-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KEKHWOBKEZUIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c25-20-17-21(26)24(16-8-14-19-11-5-2-6-12-19)22(27)23(20)15-7-13-18-9-3-1-4-10-18/h1-6,9-12H,7-8,13-17H2.
What are the key properties of 1,3-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione?
1,3-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 364.40 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-Bis(3-phenylpropyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 49805859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).