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

C23H30N2O6 — CID 134686711

IUPACN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pentane-1,5-diamine
SMILESCOc1cc(CNCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
InChIInChI=1S/C23H30N2O6/c1-26-18-8-16(10-20-22(18)30-14-28-20)12-24-6-4-3-5-7-25-13-17-9-19(27-2)23-21(11-17)29-15-31-23/h8-11,24-25H,3-7,12-15H2,1-2H3
InChIKeyBJMZLJGPDOOYON-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.21
Rot. Bonds12

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

N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pentane-1,5-diamine (PubChem CID 134686711) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pentane-1,5-diamine
PubChem CID134686711
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC NameN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pentane-1,5-diamine
SMILESCOc1cc(CNCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
InChIInChI=1S/C23H30N2O6/c1-26-18-8-16(10-20-22(18)30-14-28-20)12-24-6-4-3-5-7-25-13-17-9-19(27-2)23-21(11-17)29-15-31-23/h8-11,24-25H,3-7,12-15H2,1-2H3
InChIKeyBJMZLJGPDOOYON-UHFFFAOYSA-N
XLogP3.21
TPSA79.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.21
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]pentane-1,5-diamine?
The IUPAC name of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pentane-1,5-diamine (CID 134686711) is N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pentane-1,5-diamine.
What is the SMILES notation for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pentane-1,5-diamine?
The canonical SMILES for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pentane-1,5-diamine is COc1cc(CNCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2.
What is the InChIKey of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pentane-1,5-diamine?
The InChIKey is BJMZLJGPDOOYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-26-18-8-16(10-20-22(18)30-14-28-20)12-24-6-4-3-5-7-25-13-17-9-19(27-2)23-21(11-17)29-15-31-23/h8-11,24-25H,3-7,12-15H2,1-2H3.
What are the key properties of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pentane-1,5-diamine?
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pentane-1,5-diamine has a molecular weight of 430.50 g/mol, XLogP of 3.21, 12 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]pentane-1,5-diamine is sourced from PubChem (CID 134686711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).