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

C22H24N2O4 — CID 10110309

IUPACN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine
SMILESCOc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CO2
InChIInChI=1S/C22H24N2O4/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
InChIKeyDSISGCJEICPIBH-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.44
Rot. Bonds8

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

N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine (PubChem CID 10110309) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine
PubChem CID10110309
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC NameN-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine
SMILESCOc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CO2
InChIInChI=1S/C22H24N2O4/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
InChIKeyDSISGCJEICPIBH-UHFFFAOYSA-N
XLogP3.44
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.44
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?
The IUPAC name of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine (CID 10110309) is N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine.
What is the SMILES notation for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine?
The canonical SMILES for N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine is COc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CO2.
What is the InChIKey of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine?
The InChIKey is DSISGCJEICPIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/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.
What are the key properties of N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine?
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-3-quinolin-7-yloxypropan-1-amine has a molecular weight of 380.44 g/mol, XLogP of 3.44, 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 is sourced from PubChem (CID 10110309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).