2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile

C27H29N3O3 — CID 162673308

IUPAC2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile
SMILESCOc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccccc3C#N)CC2)cc1
InChIInChI=1S/C27H29N3O3/c1-32-24-12-10-21(11-13-24)25-7-3-4-8-26(25)30-16-14-29(15-17-30)19-23(31)20-33-27-9-5-2-6-22(27)18-28/h2-13,23,31H,14-17,19-20H2,1H3/t23-/m1/s1
InChIKeyDQZAHERLIYHMBX-HSZRJFAPSA-N
MW443.55 g/mol
LogP3.80
Rot. Bonds8

About 2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile

2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile (PubChem CID 162673308) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile
PubChem CID162673308
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile
SMILESCOc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccccc3C#N)CC2)cc1
InChIInChI=1S/C27H29N3O3/c1-32-24-12-10-21(11-13-24)25-7-3-4-8-26(25)30-16-14-29(15-17-30)19-23(31)20-33-27-9-5-2-6-22(27)18-28/h2-13,23,31H,14-17,19-20H2,1H3/t23-/m1/s1
InChIKeyDQZAHERLIYHMBX-HSZRJFAPSA-N
XLogP3.80
TPSA68.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile?
The IUPAC name of 2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile (CID 162673308) is 2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile is COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccccc3C#N)CC2)cc1.
What is the InChIKey of 2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile?
The InChIKey is DQZAHERLIYHMBX-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-32-24-12-10-21(11-13-24)25-7-3-4-8-26(25)30-16-14-29(15-17-30)19-23(31)20-33-27-9-5-2-6-22(27)18-28/h2-13,23,31H,14-17,19-20H2,1H3/t23-/m1/s1.
What are the key properties of 2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile?
2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile has a molecular weight of 443.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 162673308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).