N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine

C28H36N2O3 — CID 155556531

IUPACN-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESCOc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIInChI=1S/C28H36N2O3/c1-31-26-15-14-21(20-27(26)32-2)16-19-33-18-9-3-8-17-29-28-22-10-4-6-12-24(22)30-25-13-7-5-11-23(25)28/h4,6,10,12,14-15,20H,3,5,7-9,11,13,16-19H2,1-2H3,(H,29,30)
InChIKeyHEPJUELRSNLABC-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.97
Rot. Bonds12

About N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine

N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 155556531) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID155556531
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC NameN-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESCOc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIInChI=1S/C28H36N2O3/c1-31-26-15-14-21(20-27(26)32-2)16-19-33-18-9-3-8-17-29-28-22-10-4-6-12-24(22)30-25-13-7-5-11-23(25)28/h4,6,10,12,14-15,20H,3,5,7-9,11,13,16-19H2,1-2H3,(H,29,30)
InChIKeyHEPJUELRSNLABC-UHFFFAOYSA-N
XLogP5.97
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 155556531) is N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine is COc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC.
What is the InChIKey of N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is HEPJUELRSNLABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-31-26-15-14-21(20-27(26)32-2)16-19-33-18-9-3-8-17-29-28-22-10-4-6-12-24(22)30-25-13-7-5-11-23(25)28/h4,6,10,12,14-15,20H,3,5,7-9,11,13,16-19H2,1-2H3,(H,29,30).
What are the key properties of N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine?
N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 448.61 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 155556531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).