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

C26H25N3O3 — CID 56657922

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine
SMILESc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
InChIInChI=1S/C26H25N3O3/c1-2-5-20(6-3-1)32-21-8-9-22-23(11-14-29-24(22)16-21)28-13-4-12-27-17-19-7-10-25-26(15-19)31-18-30-25/h1-3,5-11,14-16,27H,4,12-13,17-18H2,(H,28,29)
InChIKeyIEMBQFCUMBJOEI-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.35
Rot. Bonds9

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine (PubChem CID 56657922) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine
PubChem CID56657922
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine
SMILESc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
InChIInChI=1S/C26H25N3O3/c1-2-5-20(6-3-1)32-21-8-9-22-23(11-14-29-24(22)16-21)28-13-4-12-27-17-19-7-10-25-26(15-19)31-18-30-25/h1-3,5-11,14-16,27H,4,12-13,17-18H2,(H,28,29)
InChIKeyIEMBQFCUMBJOEI-UHFFFAOYSA-N
XLogP5.35
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenoxyquinolin-4-yl)propane-1,3-diamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine (CID 56657922) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine is c1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine?
The InChIKey is IEMBQFCUMBJOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-2-5-20(6-3-1)32-21-8-9-22-23(11-14-29-24(22)16-21)28-13-4-12-27-17-19-7-10-25-26(15-19)31-18-30-25/h1-3,5-11,14-16,27H,4,12-13,17-18H2,(H,28,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine has a molecular weight of 427.50 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 56657922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).