1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one

C20H24N2O3 — CID 154793714

IUPAC1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one
SMILESCCOc1ccc(-c2cccc(N3CCCNC3=O)c2)cc1OCC
InChIInChI=1S/C20H24N2O3/c1-3-24-18-10-9-16(14-19(18)25-4-2)15-7-5-8-17(13-15)22-12-6-11-21-20(22)23/h5,7-10,13-14H,3-4,6,11-12H2,1-2H3,(H,21,23)
InChIKeyPKFYKWSUBXNSQK-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.07
Rot. Bonds6

About 1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one

1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one (PubChem CID 154793714) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one
PubChem CID154793714
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one
SMILESCCOc1ccc(-c2cccc(N3CCCNC3=O)c2)cc1OCC
InChIInChI=1S/C20H24N2O3/c1-3-24-18-10-9-16(14-19(18)25-4-2)15-7-5-8-17(13-15)22-12-6-11-21-20(22)23/h5,7-10,13-14H,3-4,6,11-12H2,1-2H3,(H,21,23)
InChIKeyPKFYKWSUBXNSQK-UHFFFAOYSA-N
XLogP4.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one (CID 154793714) is 1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one is CCOc1ccc(-c2cccc(N3CCCNC3=O)c2)cc1OCC.
What is the InChIKey of 1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one?
The InChIKey is PKFYKWSUBXNSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-3-24-18-10-9-16(14-19(18)25-4-2)15-7-5-8-17(13-15)22-12-6-11-21-20(22)23/h5,7-10,13-14H,3-4,6,11-12H2,1-2H3,(H,21,23).
What are the key properties of 1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one?
1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one has a molecular weight of 340.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-diethoxyphenyl)phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 154793714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).