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

C28H30FN3O — CID 56593809

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(CCc3ccccc3)ccc12
InChIInChI=1S/C28H30FN3O/c1-33-28-13-11-24(29)19-23(28)20-30-15-5-16-31-26-14-17-32-27-18-22(10-12-25(26)27)9-8-21-6-3-2-4-7-21/h2-4,6-7,10-14,17-19,30H,5,8-9,15-16,20H2,1H3,(H,31,32)
InChIKeyOCIPPFPAZWRRQL-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.76
Rot. Bonds11

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

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine (PubChem CID 56593809) has the molecular formula C28H30FN3O and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine
PubChem CID56593809
Molecular FormulaC28H30FN3O
Molecular Weight443.57 g/mol
Exact Mass443.24
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(CCc3ccccc3)ccc12
InChIInChI=1S/C28H30FN3O/c1-33-28-13-11-24(29)19-23(28)20-30-15-5-16-31-26-14-17-32-27-18-22(10-12-25(26)27)9-8-21-6-3-2-4-7-21/h2-4,6-7,10-14,17-19,30H,5,8-9,15-16,20H2,1H3,(H,31,32)
InChIKeyOCIPPFPAZWRRQL-UHFFFAOYSA-N
XLogP5.76
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.76
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-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine (CID 56593809) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(CCc3ccccc3)ccc12.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine?
The InChIKey is OCIPPFPAZWRRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O/c1-33-28-13-11-24(29)19-23(28)20-30-15-5-16-31-26-14-17-32-27-18-22(10-12-25(26)27)9-8-21-6-3-2-4-7-21/h2-4,6-7,10-14,17-19,30H,5,8-9,15-16,20H2,1H3,(H,31,32).
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine has a molecular weight of 443.57 g/mol, XLogP of 5.76, 11 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-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56593809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).