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

C27H28FN3O3 — CID 56593658

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1
InChIInChI=1S/C27H28FN3O3/c1-32-21-5-7-22(8-6-21)34-23-9-10-24-25(12-15-31-26(24)17-23)30-14-3-13-29-18-19-16-20(28)4-11-27(19)33-2/h4-12,15-17,29H,3,13-14,18H2,1-2H3,(H,30,31)
InChIKeyZXMXSYGRUYATLC-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.78
Rot. Bonds11

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

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine (PubChem CID 56593658) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine
PubChem CID56593658
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1
InChIInChI=1S/C27H28FN3O3/c1-32-21-5-7-22(8-6-21)34-23-9-10-24-25(12-15-31-26(24)17-23)30-14-3-13-29-18-19-16-20(28)4-11-27(19)33-2/h4-12,15-17,29H,3,13-14,18H2,1-2H3,(H,30,31)
InChIKeyZXMXSYGRUYATLC-UHFFFAOYSA-N
XLogP5.78
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.78
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-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine (CID 56593658) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine is COc1ccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine?
The InChIKey is ZXMXSYGRUYATLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-32-21-5-7-22(8-6-21)34-23-9-10-24-25(12-15-31-26(24)17-23)30-14-3-13-29-18-19-16-20(28)4-11-27(19)33-2/h4-12,15-17,29H,3,13-14,18H2,1-2H3,(H,30,31).
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine has a molecular weight of 461.54 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56593658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).