(1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol

C29H36N2O3 — CID 73346648

IUPAC(1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol
SMILESCc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2[C@@H](O)CCc2ccccc2)CC1
InChIInChI=1S/C29H36N2O3/c1-23-9-5-7-13-27(23)31-19-17-30(18-20-31)21-25(32)22-34-29-14-8-6-12-26(29)28(33)16-15-24-10-3-2-4-11-24/h2-14,25,28,32-33H,15-22H2,1H3/t25-,28+/m1/s1
InChIKeyOTTBAXUHHJYAOQ-NAKRPHOHSA-N
MW460.62 g/mol
LogP4.22
Rot. Bonds10

About (1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol

(1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol (PubChem CID 73346648) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is (1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol
PubChem CID73346648
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name(1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol
SMILESCc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2[C@@H](O)CCc2ccccc2)CC1
InChIInChI=1S/C29H36N2O3/c1-23-9-5-7-13-27(23)31-19-17-30(18-20-31)21-25(32)22-34-29-14-8-6-12-26(29)28(33)16-15-24-10-3-2-4-11-24/h2-14,25,28,32-33H,15-22H2,1H3/t25-,28+/m1/s1
InChIKeyOTTBAXUHHJYAOQ-NAKRPHOHSA-N
XLogP4.22
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol?
The IUPAC name of (1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol (CID 73346648) is (1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol.
What is the SMILES notation for (1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol?
The canonical SMILES for (1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol is Cc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2[C@@H](O)CCc2ccccc2)CC1.
What is the InChIKey of (1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol?
The InChIKey is OTTBAXUHHJYAOQ-NAKRPHOHSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-23-9-5-7-13-27(23)31-19-17-30(18-20-31)21-25(32)22-34-29-14-8-6-12-26(29)28(33)16-15-24-10-3-2-4-11-24/h2-14,25,28,32-33H,15-22H2,1H3/t25-,28+/m1/s1.
What are the key properties of (1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol?
(1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol has a molecular weight of 460.62 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-ol is sourced from PubChem (CID 73346648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).