2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol

C22H30N2O6 — CID 67916657

IUPAC2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol
SMILESCOc1cc(CN2CCCN(Cc3cc(OC)cc(OC)c3O)C2)c(O)c(OC)c1
InChIInChI=1S/C22H30N2O6/c1-27-17-8-15(21(25)19(10-17)29-3)12-23-6-5-7-24(14-23)13-16-9-18(28-2)11-20(30-4)22(16)26/h8-11,25-26H,5-7,12-14H2,1-4H3
InChIKeyZQINZYTZLDBQPT-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.80
Rot. Bonds8

About 2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol

2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol (PubChem CID 67916657) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol.

Molecular Properties

Compound Name2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol
PubChem CID67916657
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol
SMILESCOc1cc(CN2CCCN(Cc3cc(OC)cc(OC)c3O)C2)c(O)c(OC)c1
InChIInChI=1S/C22H30N2O6/c1-27-17-8-15(21(25)19(10-17)29-3)12-23-6-5-7-24(14-23)13-16-9-18(28-2)11-20(30-4)22(16)26/h8-11,25-26H,5-7,12-14H2,1-4H3
InChIKeyZQINZYTZLDBQPT-UHFFFAOYSA-N
XLogP2.80
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol
CID 57098465
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167
1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione
CID 25073858
2,4-dimethoxy-6-pentylphenol
CID 13197794
(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
CID 155927722
4-chloro-2-methoxy-6-[(4-methoxypiperidin-1-yl)methyl]phenol
CID 104640025
5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 155927721
4-fluoro-2-[[3-[(5-fluoro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71535785
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
CID 754063
2-piperidin-1-yl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191529
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
4-chloro-2-methoxy-6-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]phenol
CID 104666562

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol?
The IUPAC name of 2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol (CID 67916657) is 2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol.
What is the SMILES notation for 2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol?
The canonical SMILES for 2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol is COc1cc(CN2CCCN(Cc3cc(OC)cc(OC)c3O)C2)c(O)c(OC)c1.
What is the InChIKey of 2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol?
The InChIKey is ZQINZYTZLDBQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-27-17-8-15(21(25)19(10-17)29-3)12-23-6-5-7-24(14-23)13-16-9-18(28-2)11-20(30-4)22(16)26/h8-11,25-26H,5-7,12-14H2,1-4H3.
What are the key properties of 2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol?
2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol has a molecular weight of 418.49 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol is sourced from PubChem (CID 67916657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).