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

C25H34N2O6 — CID 53484108

IUPACN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
SMILESCOc1cc(CNCCCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
InChIInChI=1S/C25H34N2O6/c1-28-20-10-18(12-22-24(20)32-16-30-22)14-26-8-6-4-3-5-7-9-27-15-19-11-21(29-2)25-23(13-19)31-17-33-25/h10-13,26-27H,3-9,14-17H2,1-2H3
InChIKeyFSQWGCQSCBWZSL-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.99
Rot. Bonds14

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

N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine (PubChem CID 53484108) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine.

Molecular Properties

Compound NameN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
PubChem CID53484108
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC NameN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
SMILESCOc1cc(CNCCCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
InChIInChI=1S/C25H34N2O6/c1-28-20-10-18(12-22-24(20)32-16-30-22)14-26-8-6-4-3-5-7-9-27-15-19-11-21(29-2)25-23(13-19)31-17-33-25/h10-13,26-27H,3-9,14-17H2,1-2H3
InChIKeyFSQWGCQSCBWZSL-UHFFFAOYSA-N
XLogP3.99
TPSA79.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.99
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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Related Compounds

N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol
CID 103859589
N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
CID 115574436
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592070
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115581098
N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
CID 60894834
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine
CID 103528019

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine?
The IUPAC name of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine (CID 53484108) is N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine.
What is the SMILES notation for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine?
The canonical SMILES for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine is COc1cc(CNCCCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2.
What is the InChIKey of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine?
The InChIKey is FSQWGCQSCBWZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-28-20-10-18(12-22-24(20)32-16-30-22)14-26-8-6-4-3-5-7-9-27-15-19-11-21(29-2)25-23(13-19)31-17-33-25/h10-13,26-27H,3-9,14-17H2,1-2H3.
What are the key properties of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine?
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine has a molecular weight of 458.56 g/mol, XLogP of 3.99, 14 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]heptane-1,7-diamine is sourced from PubChem (CID 53484108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).