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

C28H31FN4O2 — CID 56595008

IUPACN'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12
InChIInChI=1S/C28H31FN4O2/c1-33(2)22-6-4-7-23(17-22)35-24-9-10-25-26(12-15-32-27(25)18-24)31-14-5-13-30-19-20-16-21(29)8-11-28(20)34-3/h4,6-12,15-18,30H,5,13-14,19H2,1-3H3,(H,31,32)
InChIKeyBPOAUWBFJOUOKG-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.83
Rot. Bonds11

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

N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 56595008) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
PubChem CID56595008
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC NameN'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12
InChIInChI=1S/C28H31FN4O2/c1-33(2)22-6-4-7-23(17-22)35-24-9-10-25-26(12-15-32-27(25)18-24)31-14-5-13-30-19-20-16-21(29)8-11-28(20)34-3/h4,6-12,15-18,30H,5,13-14,19H2,1-3H3,(H,31,32)
InChIKeyBPOAUWBFJOUOKG-UHFFFAOYSA-N
XLogP5.83
TPSA58.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.83
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'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine (CID 56595008) is N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12.
What is the InChIKey of N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is BPOAUWBFJOUOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-33(2)22-6-4-7-23(17-22)35-24-9-10-25-26(12-15-32-27(25)18-24)31-14-5-13-30-19-20-16-21(29)8-11-28(20)34-3/h4,6-12,15-18,30H,5,13-14,19H2,1-3H3,(H,31,32).
What are the key properties of N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 474.58 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[3-(dimethylamino)phenoxy]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 56595008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).