1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol

C25H44N4O2 — CID 53385467

IUPAC1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
SMILESCc1cc(N2CCN(CC(C)(C)O)C[C@H]2C)ccc1N1CCN(CC(C)(C)O)[C@H](C)C1
InChIInChI=1S/C25H44N4O2/c1-19-14-22(29-13-10-26(15-21(29)3)17-24(4,5)30)8-9-23(19)27-11-12-28(20(2)16-27)18-25(6,7)31/h8-9,14,20-21,30-31H,10-13,15-18H2,1-7H3/t20-,21-/m1/s1
InChIKeyICVJTHOENUTLIG-NHCUHLMSSA-N
MW432.65 g/mol
LogP2.56
Rot. Bonds6

About 1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol

1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 53385467) has the molecular formula C25H44N4O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
PubChem CID53385467
Molecular FormulaC25H44N4O2
Molecular Weight432.65 g/mol
Exact Mass432.35
IUPAC Name1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
SMILESCc1cc(N2CCN(CC(C)(C)O)C[C@H]2C)ccc1N1CCN(CC(C)(C)O)[C@H](C)C1
InChIInChI=1S/C25H44N4O2/c1-19-14-22(29-13-10-26(15-21(29)3)17-24(4,5)30)8-9-23(19)27-11-12-28(20(2)16-27)18-25(6,7)31/h8-9,14,20-21,30-31H,10-13,15-18H2,1-7H3/t20-,21-/m1/s1
InChIKeyICVJTHOENUTLIG-NHCUHLMSSA-N
XLogP2.56
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol (CID 53385467) is 1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol is Cc1cc(N2CCN(CC(C)(C)O)C[C@H]2C)ccc1N1CCN(CC(C)(C)O)[C@H](C)C1.
What is the InChIKey of 1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is ICVJTHOENUTLIG-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H44N4O2/c1-19-14-22(29-13-10-26(15-21(29)3)17-24(4,5)30)8-9-23(19)27-11-12-28(20(2)16-27)18-25(6,7)31/h8-9,14,20-21,30-31H,10-13,15-18H2,1-7H3/t20-,21-/m1/s1.
What are the key properties of 1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol?
1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 432.65 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[4-[(3R)-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 53385467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).