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

C27H28FN3O — CID 56594872

IUPACN'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccccc3)ccc12
InChIInChI=1S/C27H28FN3O/c1-32-27-11-9-23(28)18-22(27)19-29-13-5-14-30-25-12-15-31-26-17-21(8-10-24(25)26)16-20-6-3-2-4-7-20/h2-4,6-12,15,17-18,29H,5,13-14,16,19H2,1H3,(H,30,31)
InChIKeyUGATVPMGTJUDBT-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.57
Rot. Bonds10

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

N'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 56594872) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is N'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
PubChem CID56594872
Molecular FormulaC27H28FN3O
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC NameN'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccccc3)ccc12
InChIInChI=1S/C27H28FN3O/c1-32-27-11-9-23(28)18-22(27)19-29-13-5-14-30-25-12-15-31-26-17-21(8-10-24(25)26)16-20-6-3-2-4-7-20/h2-4,6-12,15,17-18,29H,5,13-14,16,19H2,1H3,(H,30,31)
InChIKeyUGATVPMGTJUDBT-UHFFFAOYSA-N
XLogP5.57
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.57
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-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine (CID 56594872) is N'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccccc3)ccc12.
What is the InChIKey of N'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is UGATVPMGTJUDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O/c1-32-27-11-9-23(28)18-22(27)19-29-13-5-14-30-25-12-15-31-26-17-21(8-10-24(25)26)16-20-6-3-2-4-7-20/h2-4,6-12,15,17-18,29H,5,13-14,16,19H2,1H3,(H,30,31).
What are the key properties of N'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
N'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 429.54 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-benzylquinolin-4-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 56594872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).