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

C23H34Cl2N2O2 — CID 3052122

IUPAC4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-tert-butylbutan-1-amine;dihydrochloride
SMILESCc1nc(Cc2ccccc2)c2c(c1OCCCCNC(C)(C)C)COC2.Cl.Cl
InChIInChI=1S/C23H32N2O2.2ClH/c1-17-22(27-13-9-8-12-24-23(2,3)4)20-16-26-15-19(20)21(25-17)14-18-10-6-5-7-11-18;;/h5-7,10-11,24H,8-9,12-16H2,1-4H3;2*1H
InChIKeyBQMDUEZWMFZXRP-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.40
Rot. Bonds8

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

4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-tert-butylbutan-1-amine;dihydrochloride (PubChem CID 3052122) has the molecular formula C23H34Cl2N2O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-tert-butylbutan-1-amine;dihydrochloride.

Molecular Properties

Compound Name4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-tert-butylbutan-1-amine;dihydrochloride
PubChem CID3052122
Molecular FormulaC23H34Cl2N2O2
Molecular Weight441.44 g/mol
Exact Mass440.20
IUPAC Name4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-tert-butylbutan-1-amine;dihydrochloride
SMILESCc1nc(Cc2ccccc2)c2c(c1OCCCCNC(C)(C)C)COC2.Cl.Cl
InChIInChI=1S/C23H32N2O2.2ClH/c1-17-22(27-13-9-8-12-24-23(2,3)4)20-16-26-15-19(20)21(25-17)14-18-10-6-5-7-11-18;;/h5-7,10-11,24H,8-9,12-16H2,1-4H3;2*1H
InChIKeyBQMDUEZWMFZXRP-UHFFFAOYSA-N
XLogP5.40
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.40
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-tert-butylbutan-1-amine;dihydrochloride?
The IUPAC name of 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-tert-butylbutan-1-amine;dihydrochloride (CID 3052122) is 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-tert-butylbutan-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-tert-butylbutan-1-amine;dihydrochloride?
The canonical SMILES for 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-tert-butylbutan-1-amine;dihydrochloride is Cc1nc(Cc2ccccc2)c2c(c1OCCCCNC(C)(C)C)COC2.Cl.Cl.
What is the InChIKey of 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-tert-butylbutan-1-amine;dihydrochloride?
The InChIKey is BQMDUEZWMFZXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2.2ClH/c1-17-22(27-13-9-8-12-24-23(2,3)4)20-16-26-15-19(20)21(25-17)14-18-10-6-5-7-11-18;;/h5-7,10-11,24H,8-9,12-16H2,1-4H3;2*1H.
What are the key properties of 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-tert-butylbutan-1-amine;dihydrochloride?
4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-tert-butylbutan-1-amine;dihydrochloride has a molecular weight of 441.44 g/mol, XLogP of 5.40, 8 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-tert-butylbutan-1-amine;dihydrochloride is sourced from PubChem (CID 3052122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).