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

C25H32FN3O — CID 56593805

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(CCC(C)C)ccc12
InChIInChI=1S/C25H32FN3O/c1-18(2)5-6-19-7-9-22-23(11-14-29-24(22)15-19)28-13-4-12-27-17-20-16-21(26)8-10-25(20)30-3/h7-11,14-16,18,27H,4-6,12-13,17H2,1-3H3,(H,28,29)
InChIKeyHRGLEAFLRXALAK-UHFFFAOYSA-N
MW409.55 g/mol
LogP5.56
Rot. Bonds11

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

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine (PubChem CID 56593805) has the molecular formula C25H32FN3O and a molecular weight of 409.55 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine
PubChem CID56593805
Molecular FormulaC25H32FN3O
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(CCC(C)C)ccc12
InChIInChI=1S/C25H32FN3O/c1-18(2)5-6-19-7-9-22-23(11-14-29-24(22)15-19)28-13-4-12-27-17-20-16-21(26)8-10-25(20)30-3/h7-11,14-16,18,27H,4-6,12-13,17H2,1-3H3,(H,28,29)
InChIKeyHRGLEAFLRXALAK-UHFFFAOYSA-N
XLogP5.56
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.56
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-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine (CID 56593805) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(CCC(C)C)ccc12.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine?
The InChIKey is HRGLEAFLRXALAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O/c1-18(2)5-6-19-7-9-22-23(11-14-29-24(22)15-19)28-13-4-12-27-17-20-16-21(26)8-10-25(20)30-3/h7-11,14-16,18,27H,4-6,12-13,17H2,1-3H3,(H,28,29).
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine has a molecular weight of 409.55 g/mol, XLogP of 5.56, 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-(3-methylbutyl)quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56593805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).