ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate

C21H26Cl2N2O4 — CID 10717980

IUPACethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
SMILESCCOC(=O)CNc1c(Cl)cc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C21H26Cl2N2O4/c1-3-29-19(27)12-25-20-17(22)10-14(11-18(20)23)8-9-24-13(2)21(28)15-4-6-16(26)7-5-15/h4-7,10-11,13,21,24-26,28H,3,8-9,12H2,1-2H3/t13-,21-/m0/s1
InChIKeyPPIQAMQWLDLARH-ZSEKCTLFSA-N
MW441.36 g/mol
LogP3.93
Rot. Bonds10

About ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate

ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate (PubChem CID 10717980) has the molecular formula C21H26Cl2N2O4 and a molecular weight of 441.36 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
PubChem CID10717980
Molecular FormulaC21H26Cl2N2O4
Molecular Weight441.36 g/mol
Exact Mass440.13
IUPAC Nameethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
SMILESCCOC(=O)CNc1c(Cl)cc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C21H26Cl2N2O4/c1-3-29-19(27)12-25-20-17(22)10-14(11-18(20)23)8-9-24-13(2)21(28)15-4-6-16(26)7-5-15/h4-7,10-11,13,21,24-26,28H,3,8-9,12H2,1-2H3/t13-,21-/m0/s1
InChIKeyPPIQAMQWLDLARH-ZSEKCTLFSA-N
XLogP3.93
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2,6-dichloro-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-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
CID 10525427
ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate
CID 70271155
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-[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-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 22671925
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281
4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289
2-[2-bromo-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
CID 11553608
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
CID 139835763
(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid
CID 139884994
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid
CID 10690668
benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 70173354

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate?
The IUPAC name of ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate (CID 10717980) is ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate?
The canonical SMILES for ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate is CCOC(=O)CNc1c(Cl)cc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1Cl.
What is the InChIKey of ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate?
The InChIKey is PPIQAMQWLDLARH-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H26Cl2N2O4/c1-3-29-19(27)12-25-20-17(22)10-14(11-18(20)23)8-9-24-13(2)21(28)15-4-6-16(26)7-5-15/h4-7,10-11,13,21,24-26,28H,3,8-9,12H2,1-2H3/t13-,21-/m0/s1.
What are the key properties of ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate?
ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate has a molecular weight of 441.36 g/mol, XLogP of 3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate is sourced from PubChem (CID 10717980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).