N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

C23H28Cl2N2O2 — CID 17158901

IUPACN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCOc1cc(CNC2CN3CCC2CC3)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H28Cl2N2O2/c1-2-28-22-12-17(13-26-21-14-27-9-7-18(21)8-10-27)11-20(25)23(22)29-15-16-3-5-19(24)6-4-16/h3-6,11-12,18,21,26H,2,7-10,13-15H2,1H3
InChIKeyANDBOVNHWYFACD-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.15
Rot. Bonds8

About N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 17158901) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID17158901
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCOc1cc(CNC2CN3CCC2CC3)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H28Cl2N2O2/c1-2-28-22-12-17(13-26-21-14-27-9-7-18(21)8-10-27)11-20(25)23(22)29-15-16-3-5-19(24)6-4-16/h3-6,11-12,18,21,26H,2,7-10,13-15H2,1H3
InChIKeyANDBOVNHWYFACD-UHFFFAOYSA-N
XLogP5.15
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158898
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride
CID 17289730
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158805
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158925
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]tetrazolidin-5-amine
CID 78363753
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159511
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628137
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydrochloride
CID 11948820
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclobutanamine;hydron;chloride
CID 70790004
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride
CID 70789999

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 17158901) is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is CCOc1cc(CNC2CN3CCC2CC3)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ANDBOVNHWYFACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2/c1-2-28-22-12-17(13-26-21-14-27-9-7-18(21)8-10-27)11-20(25)23(22)29-15-16-3-5-19(24)6-4-16/h3-6,11-12,18,21,26H,2,7-10,13-15H2,1H3.
What are the key properties of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 435.40 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 17158901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).