(1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

C19H29ClN2O2 — CID 70766591

IUPAC(1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(CCOc1ccc(C)cc1Cl)C2
InChIInChI=1S/C19H29ClN2O2/c1-15-3-6-19(18(20)11-15)24-10-7-21-12-16-4-5-17(14-21)22(13-16)8-9-23-2/h3,6,11,16-17H,4-5,7-10,12-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyAUKLOLSILFCBCR-DLBZAZTESA-N
MW352.91 g/mol
LogP3.07
Rot. Bonds7

About (1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70766591) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is (1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70766591
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name(1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(CCOc1ccc(C)cc1Cl)C2
InChIInChI=1S/C19H29ClN2O2/c1-15-3-6-19(18(20)11-15)24-10-7-21-12-16-4-5-17(14-21)22(13-16)8-9-23-2/h3,6,11,16-17H,4-5,7-10,12-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyAUKLOLSILFCBCR-DLBZAZTESA-N
XLogP3.07
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 70766591) is (1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is COCCN1C[C@H]2CC[C@@H]1CN(CCOc1ccc(C)cc1Cl)C2.
What is the InChIKey of (1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is AUKLOLSILFCBCR-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29ClN2O2/c1-15-3-6-19(18(20)11-15)24-10-7-21-12-16-4-5-17(14-21)22(13-16)8-9-23-2/h3,6,11,16-17H,4-5,7-10,12-14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 352.91 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70766591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).