4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol

C22H24N2O4 — CID 118757685

IUPAC4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol
SMILESCOc1cc(CNCc2cc(-c3cccnc3)ccc2O)cc(OC)c1OC
InChIInChI=1S/C22H24N2O4/c1-26-20-9-15(10-21(27-2)22(20)28-3)12-24-14-18-11-16(6-7-19(18)25)17-5-4-8-23-13-17/h4-11,13,24-25H,12,14H2,1-3H3
InChIKeyXWDKAHUFUYTXGT-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.77
Rot. Bonds8

About 4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol

4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol (PubChem CID 118757685) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol
PubChem CID118757685
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol
SMILESCOc1cc(CNCc2cc(-c3cccnc3)ccc2O)cc(OC)c1OC
InChIInChI=1S/C22H24N2O4/c1-26-20-9-15(10-21(27-2)22(20)28-3)12-24-14-18-11-16(6-7-19(18)25)17-5-4-8-23-13-17/h4-11,13,24-25H,12,14H2,1-3H3
InChIKeyXWDKAHUFUYTXGT-UHFFFAOYSA-N
XLogP3.77
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol?
The IUPAC name of 4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol (CID 118757685) is 4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol.
What is the SMILES notation for 4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol?
The canonical SMILES for 4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol is COc1cc(CNCc2cc(-c3cccnc3)ccc2O)cc(OC)c1OC.
What is the InChIKey of 4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol?
The InChIKey is XWDKAHUFUYTXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-26-20-9-15(10-21(27-2)22(20)28-3)12-24-14-18-11-16(6-7-19(18)25)17-5-4-8-23-13-17/h4-11,13,24-25H,12,14H2,1-3H3.
What are the key properties of 4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol?
4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol has a molecular weight of 380.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-2-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenol is sourced from PubChem (CID 118757685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).