ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate

C21H27IN2O4 — CID 70271155

IUPACethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate
SMILESCCOC(=O)CNc1ccc(CCN[C@@H](C)[C@@H](O)c2ccc(O)cc2)cc1I
InChIInChI=1S/C21H27IN2O4/c1-3-28-20(26)13-24-19-9-4-15(12-18(19)22)10-11-23-14(2)21(27)16-5-7-17(25)8-6-16/h4-9,12,14,21,23-25,27H,3,10-11,13H2,1-2H3/t14-,21+/m0/s1
InChIKeyQQJKETCXIHXLGZ-LHSJRXKWSA-N
MW498.36 g/mol
LogP3.23
Rot. Bonds10

About ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate

ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate (PubChem CID 70271155) has the molecular formula C21H27IN2O4 and a molecular weight of 498.36 g/mol. Its IUPAC name is ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate
PubChem CID70271155
Molecular FormulaC21H27IN2O4
Molecular Weight498.36 g/mol
Exact Mass498.10
IUPAC Nameethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate
SMILESCCOC(=O)CNc1ccc(CCN[C@@H](C)[C@@H](O)c2ccc(O)cc2)cc1I
InChIInChI=1S/C21H27IN2O4/c1-3-28-20(26)13-24-19-9-4-15(12-18(19)22)10-11-23-14(2)21(27)16-5-7-17(25)8-6-16/h4-9,12,14,21,23-25,27H,3,10-11,13H2,1-2H3/t14-,21+/m0/s1
InChIKeyQQJKETCXIHXLGZ-LHSJRXKWSA-N
XLogP3.23
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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-[3-chloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
CID 10525427
ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 22671925
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
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
CID 139835763
ethyl 2-[2,5-dichloro-4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 57453229
(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
methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 12993102

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate?
The IUPAC name of ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate (CID 70271155) is ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate?
The canonical SMILES for ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate is CCOC(=O)CNc1ccc(CCN[C@@H](C)[C@@H](O)c2ccc(O)cc2)cc1I.
What is the InChIKey of ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate?
The InChIKey is QQJKETCXIHXLGZ-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H27IN2O4/c1-3-28-20(26)13-24-19-9-4-15(12-18(19)22)10-11-23-14(2)21(27)16-5-7-17(25)8-6-16/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-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate?
ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate has a molecular weight of 498.36 g/mol, XLogP of 3.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate is sourced from PubChem (CID 70271155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).