4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol

C23H39NO4 — CID 71132254

IUPAC4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol
SMILESCCCCO[C@@H](C)CCN[C@@H]1CCCCC1OCCc1ccc(O)c(OC)c1
InChIInChI=1S/C23H39NO4/c1-4-5-15-27-18(2)12-14-24-20-8-6-7-9-22(20)28-16-13-19-10-11-21(25)23(17-19)26-3/h10-11,17-18,20,22,24-25H,4-9,12-16H2,1-3H3/t18-,20+,22?/m0/s1
InChIKeyJLYHBPFUTKYBKG-RUYIAYPLSA-N
MW393.57 g/mol
LogP4.46
Rot. Bonds13

About 4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol

4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol (PubChem CID 71132254) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol
PubChem CID71132254
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol
SMILESCCCCO[C@@H](C)CCN[C@@H]1CCCCC1OCCc1ccc(O)c(OC)c1
InChIInChI=1S/C23H39NO4/c1-4-5-15-27-18(2)12-14-24-20-8-6-7-9-22(20)28-16-13-19-10-11-21(25)23(17-19)26-3/h10-11,17-18,20,22,24-25H,4-9,12-16H2,1-3H3/t18-,20+,22?/m0/s1
InChIKeyJLYHBPFUTKYBKG-RUYIAYPLSA-N
XLogP4.46
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one
CID 67478147
(3R)-3-deuterio-1-[(1R,2R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59264936
1-[[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
CID 66992122
(2R)-1-[[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
CID 66992121
cis-(1S,2R)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexan-1-ol
CID 71159032
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
4-(butoxymethyl)-2-methoxyphenol;hydrochloride
CID 175330129
4-[2-butoxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methoxyphenol
CID 90101577
4-(2-butoxyethoxymethyl)-2-methoxyphenol
CID 139805513
4-(butoxymethyl)-2-methoxyphenol;ethanol
CID 66730782
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111787036
ethane;2-methoxy-4-propylphenol
CID 144852330

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol?
The IUPAC name of 4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol (CID 71132254) is 4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol.
What is the SMILES notation for 4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol?
The canonical SMILES for 4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol is CCCCO[C@@H](C)CCN[C@@H]1CCCCC1OCCc1ccc(O)c(OC)c1.
What is the InChIKey of 4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol?
The InChIKey is JLYHBPFUTKYBKG-RUYIAYPLSA-N. The full InChI is InChI=1S/C23H39NO4/c1-4-5-15-27-18(2)12-14-24-20-8-6-7-9-22(20)28-16-13-19-10-11-21(25)23(17-19)26-3/h10-11,17-18,20,22,24-25H,4-9,12-16H2,1-3H3/t18-,20+,22?/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol?
4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol has a molecular weight of 393.57 g/mol, XLogP of 4.46, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[[(3S)-3-butoxybutyl]amino]cyclohexyl]oxyethyl]-2-methoxyphenol is sourced from PubChem (CID 71132254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).