2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol

C24H32N2O4 — CID 137138211

IUPAC2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2ccc(OC[C@H](O)CN3[C@H](C)CCC[C@H]3C)cc2)c1O
InChIInChI=1S/C24H32N2O4/c1-17-6-4-7-18(2)26(17)15-21(27)16-30-22-12-10-20(11-13-22)25-14-19-8-5-9-23(29-3)24(19)28/h5,8-14,17-18,21,27-28H,4,6-7,15-16H2,1-3H3/b25-14+/t17-,18-,21-/m1/s1
InChIKeyBDVWBPNTQNOQKA-JHOKEFRNSA-N
MW412.53 g/mol
LogP4.15
Rot. Bonds8

About 2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol

2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol (PubChem CID 137138211) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol
PubChem CID137138211
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2ccc(OC[C@H](O)CN3[C@H](C)CCC[C@H]3C)cc2)c1O
InChIInChI=1S/C24H32N2O4/c1-17-6-4-7-18(2)26(17)15-21(27)16-30-22-12-10-20(11-13-22)25-14-19-8-5-9-23(29-3)24(19)28/h5,8-14,17-18,21,27-28H,4,6-7,15-16H2,1-3H3/b25-14+/t17-,18-,21-/m1/s1
InChIKeyBDVWBPNTQNOQKA-JHOKEFRNSA-N
XLogP4.15
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 124721948
(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064800
(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804
2-[[4-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol
CID 135783620
2-[[4-[(2S)-3-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]phenol
CID 135783622
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065291
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
1-(2,6-dimethylpiperidin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 3615080
(2S)-1-(4-cyclohexylphenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6559964
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 11901367
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 3412059
1-(4-cyclohexylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 16798569

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol (CID 137138211) is 2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/c2ccc(OC[C@H](O)CN3[C@H](C)CCC[C@H]3C)cc2)c1O.
What is the InChIKey of 2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol?
The InChIKey is BDVWBPNTQNOQKA-JHOKEFRNSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-17-6-4-7-18(2)26(17)15-21(27)16-30-22-12-10-20(11-13-22)25-14-19-8-5-9-23(29-3)24(19)28/h5,8-14,17-18,21,27-28H,4,6-7,15-16H2,1-3H3/b25-14+/t17-,18-,21-/m1/s1.
What are the key properties of 2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol?
2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol has a molecular weight of 412.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 137138211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).