N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine

C26H24FN3O3 — CID 56661450

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine
SMILESFc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
InChIInChI=1S/C26H24FN3O3/c27-19-3-5-20(6-4-19)33-21-7-8-22-23(10-13-30-24(22)15-21)29-12-1-11-28-16-18-2-9-25-26(14-18)32-17-31-25/h2-10,13-15,28H,1,11-12,16-17H2,(H,29,30)
InChIKeyUEWQAJBUMUNJRZ-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.49
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine

N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine (PubChem CID 56661450) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine
PubChem CID56661450
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine
SMILESFc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
InChIInChI=1S/C26H24FN3O3/c27-19-3-5-20(6-4-19)33-21-7-8-22-23(10-13-30-24(22)15-21)29-12-1-11-28-16-18-2-9-25-26(14-18)32-17-31-25/h2-10,13-15,28H,1,11-12,16-17H2,(H,29,30)
InChIKeyUEWQAJBUMUNJRZ-UHFFFAOYSA-N
XLogP5.49
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.49
H-Bond Donors ≤ 52
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-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine (CID 56661450) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine is Fc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine?
The InChIKey is UEWQAJBUMUNJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c27-19-3-5-20(6-4-19)33-21-7-8-22-23(10-13-30-24(22)15-21)29-12-1-11-28-16-18-2-9-25-26(14-18)32-17-31-25/h2-10,13-15,28H,1,11-12,16-17H2,(H,29,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine has a molecular weight of 445.49 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56661450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).