ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride

C23H29Cl2NO4 — CID 67685970

IUPACethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
SMILESCCOC(=O)COc1ccc2c(c1)C[C@H](NC[C@H](O)c1cccc(Cl)c1)C(C)C2.Cl
InChIInChI=1S/C23H28ClNO4.ClH/c1-3-28-23(27)14-29-20-8-7-16-9-15(2)21(12-18(16)11-20)25-13-22(26)17-5-4-6-19(24)10-17;/h4-8,10-11,15,21-22,25-26H,3,9,12-14H2,1-2H3;1H/t15?,21-,22-;/m0./s1
InChIKeyWUCISIJPQABOSB-RJRAZMECSA-N
MW454.39 g/mol
LogP4.13
Rot. Bonds8

About ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride

ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride (PubChem CID 67685970) has the molecular formula C23H29Cl2NO4 and a molecular weight of 454.39 g/mol. Its IUPAC name is ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
PubChem CID67685970
Molecular FormulaC23H29Cl2NO4
Molecular Weight454.39 g/mol
Exact Mass453.15
IUPAC Nameethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
SMILESCCOC(=O)COc1ccc2c(c1)C[C@H](NC[C@H](O)c1cccc(Cl)c1)C(C)C2.Cl
InChIInChI=1S/C23H28ClNO4.ClH/c1-3-28-23(27)14-29-20-8-7-16-9-15(2)21(12-18(16)11-20)25-13-22(26)17-5-4-6-19(24)10-17;/h4-8,10-11,15,21-22,25-26H,3,9,12-14H2,1-2H3;1H/t15?,21-,22-;/m0./s1
InChIKeyWUCISIJPQABOSB-RJRAZMECSA-N
XLogP4.13
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride with MolForge

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Related Compounds

ethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrate;hydrochloride
CID 140564576
ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
CID 77336353
ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate
CID 67685575
ethyl 2-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 159432574
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67746884
1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride
CID 18658896
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67686455
ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686159
1-(3-chlorophenyl)-2-[(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethanol
CID 67832460
2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride
CID 69028181
ethyl 2-[[7-[[(1S)-2-(3-chlorophenyl)-1-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 68834407
ethyl 7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 45264302

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride (CID 67685970) is ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride is CCOC(=O)COc1ccc2c(c1)C[C@H](NC[C@H](O)c1cccc(Cl)c1)C(C)C2.Cl.
What is the InChIKey of ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride?
The InChIKey is WUCISIJPQABOSB-RJRAZMECSA-N. The full InChI is InChI=1S/C23H28ClNO4.ClH/c1-3-28-23(27)14-29-20-8-7-16-9-15(2)21(12-18(16)11-20)25-13-22(26)17-5-4-6-19(24)10-17;/h4-8,10-11,15,21-22,25-26H,3,9,12-14H2,1-2H3;1H/t15?,21-,22-;/m0./s1.
What are the key properties of ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride?
ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride has a molecular weight of 454.39 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride is sourced from PubChem (CID 67685970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).