3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol

C22H25NO2 — CID 10616790

IUPAC3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol
SMILESC[C@H]1CN(Cc2cc3ccccc3o2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C22H25NO2/c1-16-14-23(15-20-12-17-6-3-4-9-21(17)25-20)11-10-22(16,2)18-7-5-8-19(24)13-18/h3-9,12-13,16,24H,10-11,14-15H2,1-2H3/t16-,22+/m0/s1
InChIKeyRQVQXUSILJLJSD-KSFYIVLOSA-N
MW335.45 g/mol
LogP4.94
Rot. Bonds3

About 3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol

3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol (PubChem CID 10616790) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol
PubChem CID10616790
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol
SMILESC[C@H]1CN(Cc2cc3ccccc3o2)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C22H25NO2/c1-16-14-23(15-20-12-17-6-3-4-9-21(17)25-20)11-10-22(16,2)18-7-5-8-19(24)13-18/h3-9,12-13,16,24H,10-11,14-15H2,1-2H3/t16-,22+/m0/s1
InChIKeyRQVQXUSILJLJSD-KSFYIVLOSA-N
XLogP4.94
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11349910
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CID 16094386
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CID 68994365
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CID 68996331
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CID 122600877
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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol?
The IUPAC name of 3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol (CID 10616790) is 3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol.
What is the SMILES notation for 3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol?
The canonical SMILES for 3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol is C[C@H]1CN(Cc2cc3ccccc3o2)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol?
The InChIKey is RQVQXUSILJLJSD-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H25NO2/c1-16-14-23(15-20-12-17-6-3-4-9-21(17)25-20)11-10-22(16,2)18-7-5-8-19(24)13-18/h3-9,12-13,16,24H,10-11,14-15H2,1-2H3/t16-,22+/m0/s1.
What are the key properties of 3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol?
3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol has a molecular weight of 335.45 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-1-(1-benzofuran-2-ylmethyl)-3,4-dimethylpiperidin-4-yl]phenol is sourced from PubChem (CID 10616790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).