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

C26H26FN3O2 — CID 56595142

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C26H26FN3O2/c1-31-26-11-8-20(27)16-19(26)18-28-13-5-14-29-24-12-15-30-25-17-22(9-10-23(24)25)32-21-6-3-2-4-7-21/h2-4,6-12,15-17,28H,5,13-14,18H2,1H3,(H,29,30)
InChIKeyAVJAAXINKHZLGT-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.77
Rot. Bonds10

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

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine (PubChem CID 56595142) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine
PubChem CID56595142
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccccc3)ccc12
InChIInChI=1S/C26H26FN3O2/c1-31-26-11-8-20(27)16-19(26)18-28-13-5-14-29-24-12-15-30-25-17-22(9-10-23(24)25)32-21-6-3-2-4-7-21/h2-4,6-12,15-17,28H,5,13-14,18H2,1H3,(H,29,30)
InChIKeyAVJAAXINKHZLGT-UHFFFAOYSA-N
XLogP5.77
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.77
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-phenoxyquinolin-4-yl)propane-1,3-diamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine (CID 56595142) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccccc3)ccc12.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine?
The InChIKey is AVJAAXINKHZLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-31-26-11-8-20(27)16-19(26)18-28-13-5-14-29-24-12-15-30-25-17-22(9-10-23(24)25)32-21-6-3-2-4-7-21/h2-4,6-12,15-17,28H,5,13-14,18H2,1H3,(H,29,30).
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine has a molecular weight of 431.51 g/mol, XLogP of 5.77, 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-phenoxyquinolin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 56595142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).