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

C26H26FN3O — CID 56594218

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenylquinolin-4-yl)propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccccc3)ccc12
InChIInChI=1S/C26H26FN3O/c1-31-26-11-9-22(27)16-21(26)18-28-13-5-14-29-24-12-15-30-25-17-20(8-10-23(24)25)19-6-3-2-4-7-19/h2-4,6-12,15-17,28H,5,13-14,18H2,1H3,(H,29,30)
InChIKeyAWUHELFUWPFLMF-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.64
Rot. Bonds9

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

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenylquinolin-4-yl)propane-1,3-diamine (PubChem CID 56594218) has the molecular formula C26H26FN3O and a molecular weight of 415.51 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenylquinolin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenylquinolin-4-yl)propane-1,3-diamine
PubChem CID56594218
Molecular FormulaC26H26FN3O
Molecular Weight415.51 g/mol
Exact Mass415.21
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenylquinolin-4-yl)propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccccc3)ccc12
InChIInChI=1S/C26H26FN3O/c1-31-26-11-9-22(27)16-21(26)18-28-13-5-14-29-24-12-15-30-25-17-20(8-10-23(24)25)19-6-3-2-4-7-19/h2-4,6-12,15-17,28H,5,13-14,18H2,1H3,(H,29,30)
InChIKeyAWUHELFUWPFLMF-UHFFFAOYSA-N
XLogP5.64
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylquinolin-4-yl)propane-1,3-diamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenylquinolin-4-yl)propane-1,3-diamine (CID 56594218) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenylquinolin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenylquinolin-4-yl)propane-1,3-diamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenylquinolin-4-yl)propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccccc3)ccc12.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenylquinolin-4-yl)propane-1,3-diamine?
The InChIKey is AWUHELFUWPFLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O/c1-31-26-11-9-22(27)16-21(26)18-28-13-5-14-29-24-12-15-30-25-17-20(8-10-23(24)25)19-6-3-2-4-7-19/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-phenylquinolin-4-yl)propane-1,3-diamine?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenylquinolin-4-yl)propane-1,3-diamine has a molecular weight of 415.51 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenylquinolin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 56594218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).