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

C24H30ClNO3 — CID 19386066

IUPACethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)CCC(CNCC(O)c1cccc(Cl)c1)C2
InChIInChI=1S/C24H30ClNO3/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
InChIKeyILHQSASFYGUIAW-UHFFFAOYSA-N
MW415.96 g/mol
LogP4.26
Rot. Bonds9

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

ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 19386066) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate
PubChem CID19386066
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Nameethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)CCC(CNCC(O)c1cccc(Cl)c1)C2
InChIInChI=1S/C24H30ClNO3/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
InChIKeyILHQSASFYGUIAW-UHFFFAOYSA-N
XLogP4.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 54.26
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 with MolForge

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Related Compounds

ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride
CID 19386065
ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 54414859
1-(3-chlorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)ethanol
CID 15718633
2-[[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 15718634
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-[[(7R)-7-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 159432574
ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate
CID 67873639
ethyl 3-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]propanoate
CID 18921500
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 7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 45264302
ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride
CID 67781787
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

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?
The IUPAC name of ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate (CID 19386066) is ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)CCC(CNCC(O)c1cccc(Cl)c1)C2.
What is the InChIKey of ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is ILHQSASFYGUIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO3/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.
What are the key properties of ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate?
ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 415.96 g/mol, XLogP of 4.26, 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 is sourced from PubChem (CID 19386066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).