N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine

C26H36N2O6 — CID 53484125

IUPACN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine
SMILESCOc1cc(CNCCCCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
InChIInChI=1S/C26H36N2O6/c1-29-21-11-19(13-23-25(21)33-17-31-23)15-27-9-7-5-3-4-6-8-10-28-16-20-12-22(30-2)26-24(14-20)32-18-34-26/h11-14,27-28H,3-10,15-18H2,1-2H3
InChIKeyHBFWQMXRCCOIBQ-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.38
Rot. Bonds15

About N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine

N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine (PubChem CID 53484125) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine
PubChem CID53484125
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC NameN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine
SMILESCOc1cc(CNCCCCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
InChIInChI=1S/C26H36N2O6/c1-29-21-11-19(13-23-25(21)33-17-31-23)15-27-9-7-5-3-4-6-8-10-28-16-20-12-22(30-2)26-24(14-20)32-18-34-26/h11-14,27-28H,3-10,15-18H2,1-2H3
InChIKeyHBFWQMXRCCOIBQ-UHFFFAOYSA-N
XLogP4.38
TPSA79.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine?
The IUPAC name of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine (CID 53484125) is N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine.
What is the SMILES notation for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine?
The canonical SMILES for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine is COc1cc(CNCCCCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2.
What is the InChIKey of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine?
The InChIKey is HBFWQMXRCCOIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-29-21-11-19(13-23-25(21)33-17-31-23)15-27-9-7-5-3-4-6-8-10-28-16-20-12-22(30-2)26-24(14-20)32-18-34-26/h11-14,27-28H,3-10,15-18H2,1-2H3.
What are the key properties of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine?
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine has a molecular weight of 472.58 g/mol, XLogP of 4.38, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]octane-1,8-diamine is sourced from PubChem (CID 53484125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).