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

C26H27ClFN3O2 — CID 56595537

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccccc3)ccc12.Cl
InChIInChI=1S/C26H26FN3O2.ClH/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);1H
InChIKeyQRUFTGVTAAFJMM-UHFFFAOYSA-N
MW467.97 g/mol
LogP6.19
Rot. Bonds10

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

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride (PubChem CID 56595537) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride
PubChem CID56595537
Molecular FormulaC26H27ClFN3O2
Molecular Weight467.97 g/mol
Exact Mass467.18
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccccc3)ccc12.Cl
InChIInChI=1S/C26H26FN3O2.ClH/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);1H
InChIKeyQRUFTGVTAAFJMM-UHFFFAOYSA-N
XLogP6.19
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenyl)quinolin-4-yl]propane-1,3-diamine
CID 56594357
N'-[7-(4-fluorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine;hydrochloride
CID 56595414
N-(furan-2-ylmethyl)-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine;hydrochloride
CID 56595410
N-(1,3-benzodioxol-4-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine
CID 56595009
2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride
CID 56595153
2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol;hydrochloride
CID 56594877
N'-(7-chloroquinolin-4-yl)-N-[(4-methoxy-3-pyridinyl)methyl]propane-1,3-diamine
CID 71761858
N,N'-bis(7-methoxyquinolin-4-yl)ethane-1,2-diamine
CID 118717457
N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]propane-1,3-diamine
CID 56593952
2-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]-4-methoxyphenol
CID 46222242
N'-(3,5-dimethoxyphenyl)-N-(7-fluoroquinolin-4-yl)ethane-1,2-diamine
CID 154864206
4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride
CID 56595417

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride (CID 56595537) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride is COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccccc3)ccc12.Cl.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride?
The InChIKey is QRUFTGVTAAFJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2.ClH/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);1H.
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride has a molecular weight of 467.97 g/mol, XLogP of 6.19, 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;hydrochloride is sourced from PubChem (CID 56595537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).