3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol

C32H44N2O — CID 87967947

IUPAC3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol
SMILESCCC(O)(CCN(c1c(C(C)C)cccc1C(C)C)C(C)(C)c1ccccn1)Cc1ccccc1
InChIInChI=1S/C32H44N2O/c1-8-32(35,23-26-15-10-9-11-16-26)20-22-34(31(6,7)29-19-12-13-21-33-29)30-27(24(2)3)17-14-18-28(30)25(4)5/h9-19,21,24-25,35H,8,20,22-23H2,1-7H3
InChIKeyZENGVLFLWSTRCU-UHFFFAOYSA-N
MW472.72 g/mol
LogP7.84
Rot. Bonds11

About 3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol

3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol (PubChem CID 87967947) has the molecular formula C32H44N2O and a molecular weight of 472.72 g/mol. Its IUPAC name is 3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol.

Molecular Properties

Compound Name3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol
PubChem CID87967947
Molecular FormulaC32H44N2O
Molecular Weight472.72 g/mol
Exact Mass472.35
IUPAC Name3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol
SMILESCCC(O)(CCN(c1c(C(C)C)cccc1C(C)C)C(C)(C)c1ccccn1)Cc1ccccc1
InChIInChI=1S/C32H44N2O/c1-8-32(35,23-26-15-10-9-11-16-26)20-22-34(31(6,7)29-19-12-13-21-33-29)30-27(24(2)3)17-14-18-28(30)25(4)5/h9-19,21,24-25,35H,8,20,22-23H2,1-7H3
InChIKeyZENGVLFLWSTRCU-UHFFFAOYSA-N
XLogP7.84
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol?
The IUPAC name of 3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol (CID 87967947) is 3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol.
What is the SMILES notation for 3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol?
The canonical SMILES for 3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol is CCC(O)(CCN(c1c(C(C)C)cccc1C(C)C)C(C)(C)c1ccccn1)Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol?
The InChIKey is ZENGVLFLWSTRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O/c1-8-32(35,23-26-15-10-9-11-16-26)20-22-34(31(6,7)29-19-12-13-21-33-29)30-27(24(2)3)17-14-18-28(30)25(4)5/h9-19,21,24-25,35H,8,20,22-23H2,1-7H3.
What are the key properties of 3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol?
3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol has a molecular weight of 472.72 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2,6-di(propan-2-yl)-N-(2-pyridin-2-ylpropan-2-yl)anilino]pentan-3-ol is sourced from PubChem (CID 87967947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).