2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol

C23H30N2O3 — CID 126842843

IUPAC2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol
SMILESCCN(CC)Cc1ccc(/C=C/c2cnc(C)c3c2COC(C)(C)O3)cc1O
InChIInChI=1S/C23H30N2O3/c1-6-25(7-2)14-19-11-9-17(12-21(19)26)8-10-18-13-24-16(3)22-20(18)15-27-23(4,5)28-22/h8-13,26H,6-7,14-15H2,1-5H3/b10-8+
InChIKeyLFPZKGJSJKVXOL-CSKARUKUSA-N
MW382.50 g/mol
LogP4.75
Rot. Bonds6

About 2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol

2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol (PubChem CID 126842843) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol
PubChem CID126842843
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol
SMILESCCN(CC)Cc1ccc(/C=C/c2cnc(C)c3c2COC(C)(C)O3)cc1O
InChIInChI=1S/C23H30N2O3/c1-6-25(7-2)14-19-11-9-17(12-21(19)26)8-10-18-13-24-16(3)22-20(18)15-27-23(4,5)28-22/h8-13,26H,6-7,14-15H2,1-5H3/b10-8+
InChIKeyLFPZKGJSJKVXOL-CSKARUKUSA-N
XLogP4.75
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol?
The IUPAC name of 2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol (CID 126842843) is 2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol.
What is the SMILES notation for 2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol?
The canonical SMILES for 2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol is CCN(CC)Cc1ccc(/C=C/c2cnc(C)c3c2COC(C)(C)O3)cc1O.
What is the InChIKey of 2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol?
The InChIKey is LFPZKGJSJKVXOL-CSKARUKUSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-6-25(7-2)14-19-11-9-17(12-21(19)26)8-10-18-13-24-16(3)22-20(18)15-27-23(4,5)28-22/h8-13,26H,6-7,14-15H2,1-5H3/b10-8+.
What are the key properties of 2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol?
2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol has a molecular weight of 382.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-5-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol is sourced from PubChem (CID 126842843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).