5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride

C25H38Cl2N2O2 — CID 3052116

IUPAC5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride
SMILESCCN(CC)CCC(C)CCOc1c(C)nc(Cc2ccccc2)c2c1COC2.Cl.Cl
InChIInChI=1S/C25H36N2O2.2ClH/c1-5-27(6-2)14-12-19(3)13-15-29-25-20(4)26-24(22-17-28-18-23(22)25)16-21-10-8-7-9-11-21;;/h7-11,19H,5-6,12-18H2,1-4H3;2*1H
InChIKeyGXNJRTNRZQBGCA-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.99
Rot. Bonds11

About 5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride

5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride (PubChem CID 3052116) has the molecular formula C25H38Cl2N2O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is 5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride.

Molecular Properties

Compound Name5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride
PubChem CID3052116
Molecular FormulaC25H38Cl2N2O2
Molecular Weight469.50 g/mol
Exact Mass468.23
IUPAC Name5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride
SMILESCCN(CC)CCC(C)CCOc1c(C)nc(Cc2ccccc2)c2c1COC2.Cl.Cl
InChIInChI=1S/C25H36N2O2.2ClH/c1-5-27(6-2)14-12-19(3)13-15-29-25-20(4)26-24(22-17-28-18-23(22)25)16-21-10-8-7-9-11-21;;/h7-11,19H,5-6,12-18H2,1-4H3;2*1H
InChIKeyGXNJRTNRZQBGCA-UHFFFAOYSA-N
XLogP5.99
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride?
The IUPAC name of 5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride (CID 3052116) is 5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride.
What is the SMILES notation for 5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride?
The canonical SMILES for 5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride is CCN(CC)CCC(C)CCOc1c(C)nc(Cc2ccccc2)c2c1COC2.Cl.Cl.
What is the InChIKey of 5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride?
The InChIKey is GXNJRTNRZQBGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2.2ClH/c1-5-27(6-2)14-12-19(3)13-15-29-25-20(4)26-24(22-17-28-18-23(22)25)16-21-10-8-7-9-11-21;;/h7-11,19H,5-6,12-18H2,1-4H3;2*1H.
What are the key properties of 5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride?
5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride has a molecular weight of 469.50 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N,N-diethyl-3-methylpentan-1-amine;dihydrochloride is sourced from PubChem (CID 3052116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).