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

C31H43N3O3 — CID 53324469

IUPACN'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine
SMILESCOc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIInChI=1S/C31H43N3O3/c1-35-28-20-23(21-29(36-2)31(28)37-3)22-32-18-12-6-4-5-7-13-19-33-30-24-14-8-10-16-26(24)34-27-17-11-9-15-25(27)30/h8,10,14,16,20-21,32H,4-7,9,11-13,15,17-19,22H2,1-3H3,(H,33,34)
InChIKeyVJIYCNBLXVAUIX-UHFFFAOYSA-N
MW505.70 g/mol
LogP6.68
Rot. Bonds15

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

N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine (PubChem CID 53324469) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine.

Molecular Properties

Compound NameN'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine
PubChem CID53324469
Molecular FormulaC31H43N3O3
Molecular Weight505.70 g/mol
Exact Mass505.33
IUPAC NameN'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine
SMILESCOc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIInChI=1S/C31H43N3O3/c1-35-28-20-23(21-29(36-2)31(28)37-3)22-32-18-12-6-4-5-7-13-19-33-30-24-14-8-10-16-26(24)34-27-17-11-9-15-25(27)30/h8,10,14,16,20-21,32H,4-7,9,11-13,15,17-19,22H2,1-3H3,(H,33,34)
InChIKeyVJIYCNBLXVAUIX-UHFFFAOYSA-N
XLogP6.68
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 56.68
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'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine?
The IUPAC name of N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine (CID 53324469) is N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine.
What is the SMILES notation for N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine?
The canonical SMILES for N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine is COc1cc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC.
What is the InChIKey of N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine?
The InChIKey is VJIYCNBLXVAUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O3/c1-35-28-20-23(21-29(36-2)31(28)37-3)22-32-18-12-6-4-5-7-13-19-33-30-24-14-8-10-16-26(24)34-27-17-11-9-15-25(27)30/h8,10,14,16,20-21,32H,4-7,9,11-13,15,17-19,22H2,1-3H3,(H,33,34).
What are the key properties of N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine?
N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine has a molecular weight of 505.70 g/mol, XLogP of 6.68, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,2,3,4-tetrahydroacridin-9-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]octane-1,8-diamine is sourced from PubChem (CID 53324469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).