3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile

C25H31N3O4 — CID 155170068

IUPAC3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile
SMILESCCCCCOc1cc(N2CCCN(Cc3ccc(C#N)cc3OC)C2=O)ccc1OC
InChIInChI=1S/C25H31N3O4/c1-4-5-6-14-32-24-16-21(10-11-22(24)30-2)28-13-7-12-27(25(28)29)18-20-9-8-19(17-26)15-23(20)31-3/h8-11,15-16H,4-7,12-14,18H2,1-3H3
InChIKeySEXYWUQMYQXCTM-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.98
Rot. Bonds10

About 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile

3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile (PubChem CID 155170068) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile
PubChem CID155170068
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile
SMILESCCCCCOc1cc(N2CCCN(Cc3ccc(C#N)cc3OC)C2=O)ccc1OC
InChIInChI=1S/C25H31N3O4/c1-4-5-6-14-32-24-16-21(10-11-22(24)30-2)28-13-7-12-27(25(28)29)18-20-9-8-19(17-26)15-23(20)31-3/h8-11,15-16H,4-7,12-14,18H2,1-3H3
InChIKeySEXYWUQMYQXCTM-UHFFFAOYSA-N
XLogP4.98
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid
CID 155704476
methyl 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxoimidazolidin-1-yl]methyl]benzoate
CID 155169840
[2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid
CID 155170041
1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one
CID 155170024
1-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one
CID 155170069
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688
3-butoxy-4-methoxybenzonitrile
CID 147818177
4-methoxy-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 10356088
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
6,7-didodecoxytriphenylene-2,11-dicarbonitrile
CID 101498904
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile?
The IUPAC name of 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile (CID 155170068) is 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile is CCCCCOc1cc(N2CCCN(Cc3ccc(C#N)cc3OC)C2=O)ccc1OC.
What is the InChIKey of 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile?
The InChIKey is SEXYWUQMYQXCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-4-5-6-14-32-24-16-21(10-11-22(24)30-2)28-13-7-12-27(25(28)29)18-20-9-8-19(17-26)15-23(20)31-3/h8-11,15-16H,4-7,12-14,18H2,1-3H3.
What are the key properties of 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile?
3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile has a molecular weight of 437.54 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 155170068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).