N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine

C25H31N3O2 — CID 56659208

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine
SMILESCCC(CC)c1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1
InChIInChI=1S/C25H31N3O2/c1-3-19(4-2)20-7-8-21-22(10-13-28-23(21)15-20)27-12-5-11-26-16-18-6-9-24-25(14-18)30-17-29-24/h6-10,13-15,19,26H,3-5,11-12,16-17H2,1-2H3,(H,27,28)
InChIKeyNJFDSNTXFVCVAB-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.46
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine

N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine (PubChem CID 56659208) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine
PubChem CID56659208
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine
SMILESCCC(CC)c1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1
InChIInChI=1S/C25H31N3O2/c1-3-19(4-2)20-7-8-21-22(10-13-28-23(21)15-20)27-12-5-11-26-16-18-6-9-24-25(14-18)30-17-29-24/h6-10,13-15,19,26H,3-5,11-12,16-17H2,1-2H3,(H,27,28)
InChIKeyNJFDSNTXFVCVAB-UHFFFAOYSA-N
XLogP5.46
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine (CID 56659208) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine is CCC(CC)c1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine?
The InChIKey is NJFDSNTXFVCVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-3-19(4-2)20-7-8-21-22(10-13-28-23(21)15-20)27-12-5-11-26-16-18-6-9-24-25(14-18)30-17-29-24/h6-10,13-15,19,26H,3-5,11-12,16-17H2,1-2H3,(H,27,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine has a molecular weight of 405.54 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 56659208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).