N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride

C22H28Cl2N2O5 — CID 19745015

IUPACN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride
SMILESCOc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CO2.Cl.Cl.O
InChIInChI=1S/C22H24N2O4.2ClH.H2O/c1-25-17-7-8-21-22(13-17)28-19(15-27-21)14-23-9-3-11-26-18-6-5-16-4-2-10-24-20(16)12-18;;;/h2,4-8,10,12-13,19,23H,3,9,11,14-15H2,1H3;2*1H;1H2
InChIKeyNISLAFWVKDGGOO-UHFFFAOYSA-N
MW471.38 g/mol
LogP3.46
Rot. Bonds8

About N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride

N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride (PubChem CID 19745015) has the molecular formula C22H28Cl2N2O5 and a molecular weight of 471.38 g/mol. Its IUPAC name is N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride.

Molecular Properties

Compound NameN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride
PubChem CID19745015
Molecular FormulaC22H28Cl2N2O5
Molecular Weight471.38 g/mol
Exact Mass470.14
IUPAC NameN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride
SMILESCOc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CO2.Cl.Cl.O
InChIInChI=1S/C22H24N2O4.2ClH.H2O/c1-25-17-7-8-21-22(13-17)28-19(15-27-21)14-23-9-3-11-26-18-6-5-16-4-2-10-24-20(16)12-18;;;/h2,4-8,10,12-13,19,23H,3,9,11,14-15H2,1H3;2*1H;1H2
InChIKeyNISLAFWVKDGGOO-UHFFFAOYSA-N
XLogP3.46
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride?
The IUPAC name of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride (CID 19745015) is N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride.
What is the SMILES notation for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride?
The canonical SMILES for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride is COc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CO2.Cl.Cl.O.
What is the InChIKey of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride?
The InChIKey is NISLAFWVKDGGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4.2ClH.H2O/c1-25-17-7-8-21-22(13-17)28-19(15-27-21)14-23-9-3-11-26-18-6-5-16-4-2-10-24-20(16)12-18;;;/h2,4-8,10,12-13,19,23H,3,9,11,14-15H2,1H3;2*1H;1H2.
What are the key properties of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride?
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride has a molecular weight of 471.38 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine;hydrate;dihydrochloride is sourced from PubChem (CID 19745015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).