1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone

C25H34N2O3 — CID 55361764

IUPAC1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCC(O)CN2CCN(Cc3ccc(C(C)C)cc3)CC2)c1
InChIInChI=1S/C25H34N2O3/c1-19(2)22-9-7-21(8-10-22)16-26-11-13-27(14-12-26)17-24(29)18-30-25-6-4-5-23(15-25)20(3)28/h4-10,15,19,24,29H,11-14,16-18H2,1-3H3
InChIKeyJNTSBUGAOFQPQB-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.57
Rot. Bonds9

About 1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone

1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone (PubChem CID 55361764) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone
PubChem CID55361764
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCC(O)CN2CCN(Cc3ccc(C(C)C)cc3)CC2)c1
InChIInChI=1S/C25H34N2O3/c1-19(2)22-9-7-21(8-10-22)16-26-11-13-27(14-12-26)17-24(29)18-30-25-6-4-5-23(15-25)20(3)28/h4-10,15,19,24,29H,11-14,16-18H2,1-3H3
InChIKeyJNTSBUGAOFQPQB-UHFFFAOYSA-N
XLogP3.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343
1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
CID 55346104
1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 31061773
1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone
CID 111120281
1-[3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 10738043
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 4729498
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853
1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4282416
1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone
CID 111107421
1-[3-[(2S)-3-(4-chloropyrazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 97327179

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone (CID 55361764) is 1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone is CC(=O)c1cccc(OCC(O)CN2CCN(Cc3ccc(C(C)C)cc3)CC2)c1.
What is the InChIKey of 1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone?
The InChIKey is JNTSBUGAOFQPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-19(2)22-9-7-21(8-10-22)16-26-11-13-27(14-12-26)17-24(29)18-30-25-6-4-5-23(15-25)20(3)28/h4-10,15,19,24,29H,11-14,16-18H2,1-3H3.
What are the key properties of 1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone?
1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone has a molecular weight of 410.56 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 55361764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).