2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate

C22H25ClNO4- — CID 18784162

IUPAC2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1C1CCCC(NCC(O)c2cccc(Cl)c2)C1
InChIInChI=1S/C22H26ClNO4/c23-17-7-3-6-16(11-17)20(25)13-24-18-8-4-5-15(12-18)19-9-1-2-10-21(19)28-14-22(26)27/h1-3,6-7,9-11,15,18,20,24-25H,4-5,8,12-14H2,(H,26,27)/p-1
InChIKeyLFLNZVFXGFRMBY-UHFFFAOYSA-M
MW402.90 g/mol
LogP2.82
Rot. Bonds8

About 2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate

2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate (PubChem CID 18784162) has the molecular formula C22H25ClNO4- and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate
PubChem CID18784162
Molecular FormulaC22H25ClNO4-
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Name2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1C1CCCC(NCC(O)c2cccc(Cl)c2)C1
InChIInChI=1S/C22H26ClNO4/c23-17-7-3-6-16(11-17)20(25)13-24-18-8-4-5-15(12-18)19-9-1-2-10-21(19)28-14-22(26)27/h1-3,6-7,9-11,15,18,20,24-25H,4-5,8,12-14H2,(H,26,27)/p-1
InChIKeyLFLNZVFXGFRMBY-UHFFFAOYSA-M
XLogP2.82
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenol
CID 54070827
2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
CID 18784154
2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 69135433
2-[[7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid;hydrochloride
CID 69135432
2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 18784189
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67746884
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-[[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-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
CID 77336353
2-[3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenoxy]acetic acid
CID 24949416
3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid
CID 67685474
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 2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate?
The IUPAC name of 2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate (CID 18784162) is 2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate is O=C([O-])COc1ccccc1C1CCCC(NCC(O)c2cccc(Cl)c2)C1.
What is the InChIKey of 2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate?
The InChIKey is LFLNZVFXGFRMBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26ClNO4/c23-17-7-3-6-16(11-17)20(25)13-24-18-8-4-5-15(12-18)19-9-1-2-10-21(19)28-14-22(26)27/h1-3,6-7,9-11,15,18,20,24-25H,4-5,8,12-14H2,(H,26,27)/p-1.
What are the key properties of 2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate?
2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate has a molecular weight of 402.90 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate is sourced from PubChem (CID 18784162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).