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

C24H31Cl2NO3 — CID 19386065

IUPACethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride
SMILESCCOC(=O)CCc1ccc2c(c1)CCC(CNCC(O)c1cccc(Cl)c1)C2.Cl
InChIInChI=1S/C24H30ClNO3.ClH/c1-2-29-24(28)11-8-17-6-9-20-13-18(7-10-19(20)12-17)15-26-16-23(27)21-4-3-5-22(25)14-21;/h3-6,9,12,14,18,23,26-27H,2,7-8,10-11,13,15-16H2,1H3;1H
InChIKeyLQQOUNPXEDRJFH-UHFFFAOYSA-N
MW452.42 g/mol
LogP4.69
Rot. Bonds9

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

ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride (PubChem CID 19386065) has the molecular formula C24H31Cl2NO3 and a molecular weight of 452.42 g/mol. Its IUPAC name is ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride
PubChem CID19386065
Molecular FormulaC24H31Cl2NO3
Molecular Weight452.42 g/mol
Exact Mass451.17
IUPAC Nameethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride
SMILESCCOC(=O)CCc1ccc2c(c1)CCC(CNCC(O)c1cccc(Cl)c1)C2.Cl
InChIInChI=1S/C24H30ClNO3.ClH/c1-2-29-24(28)11-8-17-6-9-20-13-18(7-10-19(20)12-17)15-26-16-23(27)21-4-3-5-22(25)14-21;/h3-6,9,12,14,18,23,26-27H,2,7-8,10-11,13,15-16H2,1H3;1H
InChIKeyLQQOUNPXEDRJFH-UHFFFAOYSA-N
XLogP4.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride 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 ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride (CID 19386065) is ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride is CCOC(=O)CCc1ccc2c(c1)CCC(CNCC(O)c1cccc(Cl)c1)C2.Cl.
What is the InChIKey of ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride?
The InChIKey is LQQOUNPXEDRJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO3.ClH/c1-2-29-24(28)11-8-17-6-9-20-13-18(7-10-19(20)12-17)15-26-16-23(27)21-4-3-5-22(25)14-21;/h3-6,9,12,14,18,23,26-27H,2,7-8,10-11,13,15-16H2,1H3;1H.
What are the key properties of ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride?
ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride has a molecular weight of 452.42 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride is sourced from PubChem (CID 19386065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).