4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride

C21H30Cl2N2O2 — CID 3052118

IUPAC4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride
SMILESCCNCCCCOc1c(C)nc(Cc2ccccc2)c2c1COC2.Cl.Cl
InChIInChI=1S/C21H28N2O2.2ClH/c1-3-22-11-7-8-12-25-21-16(2)23-20(18-14-24-15-19(18)21)13-17-9-5-4-6-10-17;;/h4-6,9-10,22H,3,7-8,11-15H2,1-2H3;2*1H
InChIKeyORKWPDFHYUMUDQ-UHFFFAOYSA-N
MW413.39 g/mol
LogP4.62
Rot. Bonds9

About 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride

4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride (PubChem CID 3052118) has the molecular formula C21H30Cl2N2O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride.

Molecular Properties

Compound Name4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride
PubChem CID3052118
Molecular FormulaC21H30Cl2N2O2
Molecular Weight413.39 g/mol
Exact Mass412.17
IUPAC Name4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride
SMILESCCNCCCCOc1c(C)nc(Cc2ccccc2)c2c1COC2.Cl.Cl
InChIInChI=1S/C21H28N2O2.2ClH/c1-3-22-11-7-8-12-25-21-16(2)23-20(18-14-24-15-19(18)21)13-17-9-5-4-6-10-17;;/h4-6,9-10,22H,3,7-8,11-15H2,1-2H3;2*1H
InChIKeyORKWPDFHYUMUDQ-UHFFFAOYSA-N
XLogP4.62
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride?
The IUPAC name of 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride (CID 3052118) is 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride.
What is the SMILES notation for 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride?
The canonical SMILES for 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride is CCNCCCCOc1c(C)nc(Cc2ccccc2)c2c1COC2.Cl.Cl.
What is the InChIKey of 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride?
The InChIKey is ORKWPDFHYUMUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.2ClH/c1-3-22-11-7-8-12-25-21-16(2)23-20(18-14-24-15-19(18)21)13-17-9-5-4-6-10-17;;/h4-6,9-10,22H,3,7-8,11-15H2,1-2H3;2*1H.
What are the key properties of 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride?
4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride has a molecular weight of 413.39 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-ethylbutan-1-amine;dihydrochloride is sourced from PubChem (CID 3052118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).