2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol

C41H50N4O6 — CID 157176764

IUPAC2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol
SMILESOCCc1ccccc1N1CCN(C[C@H]2COc3ccccc3O2)CC1.OCc1cccc(N2CCN(C[C@H]3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C21H26N2O3.C20H24N2O3/c24-14-9-17-5-1-2-6-19(17)23-12-10-22(11-13-23)15-18-16-25-20-7-3-4-8-21(20)26-18;23-14-16-4-3-5-17(12-16)22-10-8-21(9-11-22)13-18-15-24-19-6-1-2-7-20(19)25-18/h1-8,18,24H,9-16H2;1-7,12,18,23H,8-11,13-15H2/t2*18-/m00/s1
InChIKeyAOCGJGONMRHOHQ-LNPUJZQQSA-N
MW694.87 g/mol
LogP4.32
Rot. Bonds9

About 2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol

2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol (PubChem CID 157176764) has the molecular formula C41H50N4O6 and a molecular weight of 694.87 g/mol. Its IUPAC name is 2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol
PubChem CID157176764
Molecular FormulaC41H50N4O6
Molecular Weight694.87 g/mol
Exact Mass694.37
IUPAC Name2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol
SMILESOCCc1ccccc1N1CCN(C[C@H]2COc3ccccc3O2)CC1.OCc1cccc(N2CCN(C[C@H]3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C21H26N2O3.C20H24N2O3/c24-14-9-17-5-1-2-6-19(17)23-12-10-22(11-13-23)15-18-16-25-20-7-3-4-8-21(20)26-18;23-14-16-4-3-5-17(12-16)22-10-8-21(9-11-22)13-18-15-24-19-6-1-2-7-20(19)25-18/h1-8,18,24H,9-16H2;1-7,12,18,23H,8-11,13-15H2/t2*18-/m00/s1
InChIKeyAOCGJGONMRHOHQ-LNPUJZQQSA-N
XLogP4.32
TPSA90.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.87
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol?
The IUPAC name of 2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol (CID 157176764) is 2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol.
What is the SMILES notation for 2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol?
The canonical SMILES for 2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol is OCCc1ccccc1N1CCN(C[C@H]2COc3ccccc3O2)CC1.OCc1cccc(N2CCN(C[C@H]3COc4ccccc4O3)CC2)c1.
What is the InChIKey of 2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol?
The InChIKey is AOCGJGONMRHOHQ-LNPUJZQQSA-N. The full InChI is InChI=1S/C21H26N2O3.C20H24N2O3/c24-14-9-17-5-1-2-6-19(17)23-12-10-22(11-13-23)15-18-16-25-20-7-3-4-8-21(20)26-18;23-14-16-4-3-5-17(12-16)22-10-8-21(9-11-22)13-18-15-24-19-6-1-2-7-20(19)25-18/h1-8,18,24H,9-16H2;1-7,12,18,23H,8-11,13-15H2/t2*18-/m00/s1.
What are the key properties of 2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol?
2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol has a molecular weight of 694.87 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]ethanol;[3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]phenyl]methanol is sourced from PubChem (CID 157176764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).