N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine

C34H35ClN2O2 — CID 54769157

IUPACN-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine
SMILESClc1ccc2c(NCCCCCCCOc3cccc(-c4cc5ccccc5o4)c3)c3c(nc2c1)CCCC3
InChIInChI=1S/C34H35ClN2O2/c35-26-17-18-29-31(23-26)37-30-15-6-5-14-28(30)34(29)36-19-8-2-1-3-9-20-38-27-13-10-12-24(21-27)33-22-25-11-4-7-16-32(25)39-33/h4,7,10-13,16-18,21-23H,1-3,5-6,8-9,14-15,19-20H2,(H,36,37)
InChIKeyWJLFEPIYIQDTHA-UHFFFAOYSA-N
MW539.12 g/mol
LogP9.62
Rot. Bonds11

About N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine

N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 54769157) has the molecular formula C34H35ClN2O2 and a molecular weight of 539.12 g/mol. Its IUPAC name is N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID54769157
Molecular FormulaC34H35ClN2O2
Molecular Weight539.12 g/mol
Exact Mass538.24
IUPAC NameN-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine
SMILESClc1ccc2c(NCCCCCCCOc3cccc(-c4cc5ccccc5o4)c3)c3c(nc2c1)CCCC3
InChIInChI=1S/C34H35ClN2O2/c35-26-17-18-29-31(23-26)37-30-15-6-5-14-28(30)34(29)36-19-8-2-1-3-9-20-38-27-13-10-12-24(21-27)33-22-25-11-4-7-16-32(25)39-33/h4,7,10-13,16-18,21-23H,1-3,5-6,8-9,14-15,19-20H2,(H,36,37)
InChIKeyWJLFEPIYIQDTHA-UHFFFAOYSA-N
XLogP9.62
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.12
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine (CID 54769157) is N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine is Clc1ccc2c(NCCCCCCCOc3cccc(-c4cc5ccccc5o4)c3)c3c(nc2c1)CCCC3.
What is the InChIKey of N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is WJLFEPIYIQDTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN2O2/c35-26-17-18-29-31(23-26)37-30-15-6-5-14-28(30)34(29)36-19-8-2-1-3-9-20-38-27-13-10-12-24(21-27)33-22-25-11-4-7-16-32(25)39-33/h4,7,10-13,16-18,21-23H,1-3,5-6,8-9,14-15,19-20H2,(H,36,37).
What are the key properties of N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine?
N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 539.12 g/mol, XLogP of 9.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-(1-benzofuran-2-yl)phenoxy]heptyl]-6-chloro-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 54769157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).