4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-butan-2-ylbutan-1-amine;dihydrochloride

C23H34Cl2N2O2 — CID 3052120

IUPAC4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-butan-2-ylbutan-1-amine;dihydrochloride
SMILESCCC(C)NCCCCOc1c(C)nc(Cc2ccccc2)c2c1COC2.Cl.Cl
InChIInChI=1S/C23H32N2O2.2ClH/c1-4-17(2)24-12-8-9-13-27-23-18(3)25-22(20-15-26-16-21(20)23)14-19-10-6-5-7-11-19;;/h5-7,10-11,17,24H,4,8-9,12-16H2,1-3H3;2*1H
InChIKeyBAONMRHNKVKUCD-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.40
Rot. Bonds10

About 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-butan-2-ylbutan-1-amine;dihydrochloride

4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-butan-2-ylbutan-1-amine;dihydrochloride (PubChem CID 3052120) 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-butan-2-ylbutan-1-amine;dihydrochloride.

Molecular Properties

Compound Name4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-butan-2-ylbutan-1-amine;dihydrochloride
PubChem CID3052120
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-butan-2-ylbutan-1-amine;dihydrochloride
SMILESCCC(C)NCCCCOc1c(C)nc(Cc2ccccc2)c2c1COC2.Cl.Cl
InChIInChI=1S/C23H32N2O2.2ClH/c1-4-17(2)24-12-8-9-13-27-23-18(3)25-22(20-15-26-16-21(20)23)14-19-10-6-5-7-11-19;;/h5-7,10-11,17,24H,4,8-9,12-16H2,1-3H3;2*1H
InChIKeyBAONMRHNKVKUCD-UHFFFAOYSA-N
XLogP5.40
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
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-butan-2-ylbutan-1-amine;dihydrochloride?
The IUPAC name of 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-butan-2-ylbutan-1-amine;dihydrochloride (CID 3052120) is 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-butan-2-ylbutan-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-butan-2-ylbutan-1-amine;dihydrochloride?
The canonical SMILES for 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-butan-2-ylbutan-1-amine;dihydrochloride is CCC(C)NCCCCOc1c(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-butan-2-ylbutan-1-amine;dihydrochloride?
The InChIKey is BAONMRHNKVKUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2.2ClH/c1-4-17(2)24-12-8-9-13-27-23-18(3)25-22(20-15-26-16-21(20)23)14-19-10-6-5-7-11-19;;/h5-7,10-11,17,24H,4,8-9,12-16H2,1-3H3;2*1H.
What are the key properties of 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-butan-2-ylbutan-1-amine;dihydrochloride?
4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-butan-2-ylbutan-1-amine;dihydrochloride has a molecular weight of 441.44 g/mol, XLogP of 5.40, 10 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-butan-2-ylbutan-1-amine;dihydrochloride is sourced from PubChem (CID 3052120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).