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

C29H32FN3O — CID 56593672

IUPACN'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12
InChIInChI=1S/C29H32FN3O/c1-20-13-21(2)15-23(14-20)16-22-5-7-26-27(9-12-33-28(26)17-22)32-11-4-10-31-19-24-18-25(30)6-8-29(24)34-3/h5-9,12-15,17-18,31H,4,10-11,16,19H2,1-3H3,(H,32,33)
InChIKeyUBAHLMJZJUYZHI-UHFFFAOYSA-N
MW457.59 g/mol
LogP6.18
Rot. Bonds10

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

N'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 56593672) has the molecular formula C29H32FN3O and a molecular weight of 457.59 g/mol. Its IUPAC name is N'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
PubChem CID56593672
Molecular FormulaC29H32FN3O
Molecular Weight457.59 g/mol
Exact Mass457.25
IUPAC NameN'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12
InChIInChI=1S/C29H32FN3O/c1-20-13-21(2)15-23(14-20)16-22-5-7-26-27(9-12-33-28(26)17-22)32-11-4-10-31-19-24-18-25(30)6-8-29(24)34-3/h5-9,12-15,17-18,31H,4,10-11,16,19H2,1-3H3,(H,32,33)
InChIKeyUBAHLMJZJUYZHI-UHFFFAOYSA-N
XLogP6.18
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 56.18
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'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine (CID 56593672) is N'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12.
What is the InChIKey of N'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is UBAHLMJZJUYZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O/c1-20-13-21(2)15-23(14-20)16-22-5-7-26-27(9-12-33-28(26)17-22)32-11-4-10-31-19-24-18-25(30)6-8-29(24)34-3/h5-9,12-15,17-18,31H,4,10-11,16,19H2,1-3H3,(H,32,33).
What are the key properties of N'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
N'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 457.59 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[(3,5-dimethylphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 56593672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).