N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine

C26H25F2N3O2 — CID 56595141

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(F)cc3)ccc12
InChIInChI=1S/C26H25F2N3O2/c1-32-26-10-5-20(28)15-18(26)17-29-12-2-13-30-24-11-14-31-25-16-22(8-9-23(24)25)33-21-6-3-19(27)4-7-21/h3-11,14-16,29H,2,12-13,17H2,1H3,(H,30,31)
InChIKeyIGPDNXFHIVFNAJ-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.91
Rot. Bonds10

About N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine (PubChem CID 56595141) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine
PubChem CID56595141
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(F)cc3)ccc12
InChIInChI=1S/C26H25F2N3O2/c1-32-26-10-5-20(28)15-18(26)17-29-12-2-13-30-24-11-14-31-25-16-22(8-9-23(24)25)33-21-6-3-19(27)4-7-21/h3-11,14-16,29H,2,12-13,17H2,1H3,(H,30,31)
InChIKeyIGPDNXFHIVFNAJ-UHFFFAOYSA-N
XLogP5.91
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine (CID 56595141) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(F)cc3)ccc12.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine?
The InChIKey is IGPDNXFHIVFNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-32-26-10-5-20(28)15-18(26)17-29-12-2-13-30-24-11-14-31-25-16-22(8-9-23(24)25)33-21-6-3-19(27)4-7-21/h3-11,14-16,29H,2,12-13,17H2,1H3,(H,30,31).
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine has a molecular weight of 449.50 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenoxy)quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56595141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).