(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol

C34H46N4O4 — CID 1050588

IUPAC(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
SMILESCc1ccccc1N1CCN(C[C@@H](O)COc2ccc(OC[C@H](O)CN3CCN(c4ccccc4C)CC3)cc2)CC1
InChIInChI=1S/C34H46N4O4/c1-27-7-3-5-9-33(27)37-19-15-35(16-20-37)23-29(39)25-41-31-11-13-32(14-12-31)42-26-30(40)24-36-17-21-38(22-18-36)34-10-6-4-8-28(34)2/h3-14,29-30,39-40H,15-26H2,1-2H3/t29-,30-/m1/s1
InChIKeyUFMXKSSLKOBCSH-LOYHVIPDSA-N
MW574.77 g/mol
LogP3.43
Rot. Bonds12

About (2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol

(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 1050588) has the molecular formula C34H46N4O4 and a molecular weight of 574.77 g/mol. Its IUPAC name is (2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
PubChem CID1050588
Molecular FormulaC34H46N4O4
Molecular Weight574.77 g/mol
Exact Mass574.35
IUPAC Name(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
SMILESCc1ccccc1N1CCN(C[C@@H](O)COc2ccc(OC[C@H](O)CN3CCN(c4ccccc4C)CC3)cc2)CC1
InChIInChI=1S/C34H46N4O4/c1-27-7-3-5-9-33(27)37-19-15-35(16-20-37)23-29(39)25-41-31-11-13-32(14-12-31)42-26-30(40)24-36-17-21-38(22-18-36)34-10-6-4-8-28(34)2/h3-14,29-30,39-40H,15-26H2,1-2H3/t29-,30-/m1/s1
InChIKeyUFMXKSSLKOBCSH-LOYHVIPDSA-N
XLogP3.43
TPSA71.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.77
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 46557377
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133117
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650
1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride
CID 3049135
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 17453704
[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone
CID 57385271
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 1325536
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenol
CID 29404375
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 30930129
2-[4-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]phenol
CID 27732487
1-amino-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 82297180

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol (CID 1050588) is (2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol is Cc1ccccc1N1CCN(C[C@@H](O)COc2ccc(OC[C@H](O)CN3CCN(c4ccccc4C)CC3)cc2)CC1.
What is the InChIKey of (2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is UFMXKSSLKOBCSH-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H46N4O4/c1-27-7-3-5-9-33(27)37-19-15-35(16-20-37)23-29(39)25-41-31-11-13-32(14-12-31)42-26-30(40)24-36-17-21-38(22-18-36)34-10-6-4-8-28(34)2/h3-14,29-30,39-40H,15-26H2,1-2H3/t29-,30-/m1/s1.
What are the key properties of (2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol?
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 574.77 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 1050588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).