ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate

C21H27ClN2O4 — CID 10525427

IUPACethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)c(Cl)c1
InChIInChI=1S/C21H27ClN2O4/c1-3-28-20(26)13-24-17-7-4-15(19(22)12-17)10-11-23-14(2)21(27)16-5-8-18(25)9-6-16/h4-9,12,14,21,23-25,27H,3,10-11,13H2,1-2H3/t14-,21-/m0/s1
InChIKeyZWLCVSGSWYRUCX-QKKBWIMNSA-N
MW406.91 g/mol
LogP3.27
Rot. Bonds10

About ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate

ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate (PubChem CID 10525427) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
PubChem CID10525427
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Nameethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)c(Cl)c1
InChIInChI=1S/C21H27ClN2O4/c1-3-28-20(26)13-24-17-7-4-15(19(22)12-17)10-11-23-14(2)21(27)16-5-8-18(25)9-6-16/h4-9,12,14,21,23-25,27H,3,10-11,13H2,1-2H3/t14-,21-/m0/s1
InChIKeyZWLCVSGSWYRUCX-QKKBWIMNSA-N
XLogP3.27
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate with MolForge

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Related Compounds

ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
CID 10717980
ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 57453229
ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate
CID 70271155
1-[4-[[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]sulfamoyl]phenyl]-3-hexylurea
CID 11204204
ethyl 2-(4-hydroxyanilino)acetate;hydrochloride
CID 68734163
methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 12993102
ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 22671925
ethyl 2-[2-(2,4-dichlorophenyl)ethylamino]acetate
CID 28578934
ethyl 3-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-1H-indole-7-carboxylate
CID 69459879
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid
CID 10690668
ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
CID 163328951
ethyl 2-(3,4-dihydroxyanilino)acetate
CID 22630378

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate (CID 10525427) is ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate is CCOC(=O)CNc1ccc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate?
The InChIKey is ZWLCVSGSWYRUCX-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-3-28-20(26)13-24-17-7-4-15(19(22)12-17)10-11-23-14(2)21(27)16-5-8-18(25)9-6-16/h4-9,12,14,21,23-25,27H,3,10-11,13H2,1-2H3/t14-,21-/m0/s1.
What are the key properties of ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate?
ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate has a molecular weight of 406.91 g/mol, XLogP of 3.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate is sourced from PubChem (CID 10525427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).