4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol

C23H34N2O4S — CID 54468977

IUPAC4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol
SMILESCCOc1ccc(N(C)CCC(C)NCC(O)c2ccc(O)c(S(=O)CC)c2)cc1
InChIInChI=1S/C23H34N2O4S/c1-5-29-20-10-8-19(9-11-20)25(4)14-13-17(3)24-16-22(27)18-7-12-21(26)23(15-18)30(28)6-2/h7-12,15,17,22,24,26-27H,5-6,13-14,16H2,1-4H3
InChIKeyXGYPYYHYVKLINO-UHFFFAOYSA-N
MW434.60 g/mol
LogP3.46
Rot. Bonds12

About 4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol

4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol (PubChem CID 54468977) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is 4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol.

Molecular Properties

Compound Name4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol
PubChem CID54468977
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Name4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol
SMILESCCOc1ccc(N(C)CCC(C)NCC(O)c2ccc(O)c(S(=O)CC)c2)cc1
InChIInChI=1S/C23H34N2O4S/c1-5-29-20-10-8-19(9-11-20)25(4)14-13-17(3)24-16-22(27)18-7-12-21(26)23(15-18)30(28)6-2/h7-12,15,17,22,24,26-27H,5-6,13-14,16H2,1-4H3
InChIKeyXGYPYYHYVKLINO-UHFFFAOYSA-N
XLogP3.46
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-(4-chloro-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide
CID 54053048
4-[1-hydroxy-2-(5-methoxypentan-2-ylamino)ethyl]benzene-1,2-diol
CID 19069885
2-[1-(4-ethoxyphenyl)ethylamino]-1-(3-methoxyphenyl)ethanol
CID 111382254
2-[4-(dimethylamino)butan-2-ylamino]-1-(3-methoxyphenyl)ethanol
CID 81134021
methyl 3-(4-ethoxy-N-methylanilino)propanoate
CID 115232288
2-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]amino]butan-1-ol
CID 82313988
2-[4-(N-ethylanilino)butan-2-ylamino]-1-(3-methylsulfinylphenyl)ethanol
CID 57183925
3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216131
1-(3,4-difluorophenyl)-2-(4-ethoxyanilino)ethanol
CID 60897262
5-[2-(5,5-dimethoxyheptan-2-ylamino)-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride
CID 21389510
2-(butan-2-ylamino)-1-(4-methoxyphenyl)ethanol
CID 60904151
2-(tert-butylamino)-1-(4-ethoxyphenyl)ethanol
CID 62774522

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol?
The IUPAC name of 4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol (CID 54468977) is 4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol.
What is the SMILES notation for 4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol?
The canonical SMILES for 4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol is CCOc1ccc(N(C)CCC(C)NCC(O)c2ccc(O)c(S(=O)CC)c2)cc1.
What is the InChIKey of 4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol?
The InChIKey is XGYPYYHYVKLINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-5-29-20-10-8-19(9-11-20)25(4)14-13-17(3)24-16-22(27)18-7-12-21(26)23(15-18)30(28)6-2/h7-12,15,17,22,24,26-27H,5-6,13-14,16H2,1-4H3.
What are the key properties of 4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol?
4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol has a molecular weight of 434.60 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-ethoxy-N-methylanilino)butan-2-ylamino]-1-hydroxyethyl]-2-ethylsulfinylphenol is sourced from PubChem (CID 54468977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).