2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol

C31H34N2O2 — CID 118671848

IUPAC2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol
SMILESCOc1ncc(-c2ccccc2)cc1C(c1ccccc1)C(O)(CCN(C)C)Cc1ccccc1
InChIInChI=1S/C31H34N2O2/c1-33(2)20-19-31(34,22-24-13-7-4-8-14-24)29(26-17-11-6-12-18-26)28-21-27(23-32-30(28)35-3)25-15-9-5-10-16-25/h4-18,21,23,29,34H,19-20,22H2,1-3H3
InChIKeyVGZXSOYMXCHKPY-UHFFFAOYSA-N
MW466.63 g/mol
LogP5.81
Rot. Bonds10

About 2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol

2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol (PubChem CID 118671848) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol.

Molecular Properties

Compound Name2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol
PubChem CID118671848
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol
SMILESCOc1ncc(-c2ccccc2)cc1C(c1ccccc1)C(O)(CCN(C)C)Cc1ccccc1
InChIInChI=1S/C31H34N2O2/c1-33(2)20-19-31(34,22-24-13-7-4-8-14-24)29(26-17-11-6-12-18-26)28-21-27(23-32-30(28)35-3)25-15-9-5-10-16-25/h4-18,21,23,29,34H,19-20,22H2,1-3H3
InChIKeyVGZXSOYMXCHKPY-UHFFFAOYSA-N
XLogP5.81
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol?
The IUPAC name of 2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol (CID 118671848) is 2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol.
What is the SMILES notation for 2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol?
The canonical SMILES for 2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol is COc1ncc(-c2ccccc2)cc1C(c1ccccc1)C(O)(CCN(C)C)Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol?
The InChIKey is VGZXSOYMXCHKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-33(2)20-19-31(34,22-24-13-7-4-8-14-24)29(26-17-11-6-12-18-26)28-21-27(23-32-30(28)35-3)25-15-9-5-10-16-25/h4-18,21,23,29,34H,19-20,22H2,1-3H3.
What are the key properties of 2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol?
2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol has a molecular weight of 466.63 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol is sourced from PubChem (CID 118671848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).