1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane

C45H52N4O3 — CID 158379390

IUPAC1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane
SMILESCC.CC.O=C1N(Cc2ccccc2)CC(c2ccccc2)CN1Cc1ccccc1.O=C1NCC(c2ccccc2)CN1C(=O)c1ccccc1
InChIInChI=1S/C24H24N2O.C17H16N2O2.2C2H6/c27-24-25(16-20-10-4-1-5-11-20)18-23(22-14-8-3-9-15-22)19-26(24)17-21-12-6-2-7-13-21;20-16(14-9-5-2-6-10-14)19-12-15(11-18-17(19)21)13-7-3-1-4-8-13;2*1-2/h1-15,23H,16-19H2;1-10,15H,11-12H2,(H,18,21);2*1-2H3
InChIKeyGVPGICRQDNTCIK-UHFFFAOYSA-N
MW696.94 g/mol
LogP9.60
Rot. Bonds7

About 1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane

1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane (PubChem CID 158379390) has the molecular formula C45H52N4O3 and a molecular weight of 696.94 g/mol. Its IUPAC name is 1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane.

Molecular Properties

Compound Name1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane
PubChem CID158379390
Molecular FormulaC45H52N4O3
Molecular Weight696.94 g/mol
Exact Mass696.40
IUPAC Name1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane
SMILESCC.CC.O=C1N(Cc2ccccc2)CC(c2ccccc2)CN1Cc1ccccc1.O=C1NCC(c2ccccc2)CN1C(=O)c1ccccc1
InChIInChI=1S/C24H24N2O.C17H16N2O2.2C2H6/c27-24-25(16-20-10-4-1-5-11-20)18-23(22-14-8-3-9-15-22)19-26(24)17-21-12-6-2-7-13-21;20-16(14-9-5-2-6-10-14)19-12-15(11-18-17(19)21)13-7-3-1-4-8-13;2*1-2/h1-15,23H,16-19H2;1-10,15H,11-12H2,(H,18,21);2*1-2H3
InChIKeyGVPGICRQDNTCIK-UHFFFAOYSA-N
XLogP9.60
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane?
The IUPAC name of 1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane (CID 158379390) is 1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane.
What is the SMILES notation for 1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane?
The canonical SMILES for 1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane is CC.CC.O=C1N(Cc2ccccc2)CC(c2ccccc2)CN1Cc1ccccc1.O=C1NCC(c2ccccc2)CN1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane?
The InChIKey is GVPGICRQDNTCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O.C17H16N2O2.2C2H6/c27-24-25(16-20-10-4-1-5-11-20)18-23(22-14-8-3-9-15-22)19-26(24)17-21-12-6-2-7-13-21;20-16(14-9-5-2-6-10-14)19-12-15(11-18-17(19)21)13-7-3-1-4-8-13;2*1-2/h1-15,23H,16-19H2;1-10,15H,11-12H2,(H,18,21);2*1-2H3.
What are the key properties of 1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane?
1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane has a molecular weight of 696.94 g/mol, XLogP of 9.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-5-phenyl-1,3-diazinan-2-one;1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one;ethane is sourced from PubChem (CID 158379390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).