N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine

C30H39N3O3 — CID 51346906

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
SMILESCOc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIInChI=1S/C30H39N3O3/c1-34-27-18-22(19-28-30(27)36-21-35-28)20-31-16-10-4-2-3-5-11-17-32-29-23-12-6-8-14-25(23)33-26-15-9-7-13-24(26)29/h6,8,12,14,18-19,31H,2-5,7,9-11,13,15-17,20-21H2,1H3,(H,32,33)
InChIKeyPCCYWPGFORINEA-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.39
Rot. Bonds13

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine (PubChem CID 51346906) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
PubChem CID51346906
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
SMILESCOc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2
InChIInChI=1S/C30H39N3O3/c1-34-27-18-22(19-28-30(27)36-21-35-28)20-31-16-10-4-2-3-5-11-17-32-29-23-12-6-8-14-25(23)33-26-15-9-7-13-24(26)29/h6,8,12,14,18-19,31H,2-5,7,9-11,13,15-17,20-21H2,1H3,(H,32,33)
InChIKeyPCCYWPGFORINEA-UHFFFAOYSA-N
XLogP6.39
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.39
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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Related Compounds

N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine
CID 127035309
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol
CID 71460116
N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)decane-1,10-diamine;dihydrochloride
CID 23644646
N-[8-(3,5-dimethoxyphenyl)octyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 166636017
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)hexane-1,6-diamine
CID 15490813
N-octyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10018304
N-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 122199173
N-(7-phenylheptyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 10761844
N-phenyl-N'-(1,2,3,4-tetrahydroacridin-9-yl)dodecane-1,12-diamine
CID 46889316
N',N'-dimethyl-N-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)propane-1,3-diamine
CID 29298

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine (CID 51346906) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine is COc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine?
The InChIKey is PCCYWPGFORINEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-34-27-18-22(19-28-30(27)36-21-35-28)20-31-16-10-4-2-3-5-11-17-32-29-23-12-6-8-14-25(23)33-26-15-9-7-13-24(26)29/h6,8,12,14,18-19,31H,2-5,7,9-11,13,15-17,20-21H2,1H3,(H,32,33).
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine has a molecular weight of 489.66 g/mol, XLogP of 6.39, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine is sourced from PubChem (CID 51346906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).