2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol

C21H27N3O4 — CID 67445783

IUPAC2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol
SMILESOCCOCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H27N3O4/c25-12-13-26-15-17-4-3-7-22-21(17)24-10-8-23(9-11-24)14-18-16-27-19-5-1-2-6-20(19)28-18/h1-7,18,25H,8-16H2/t18-/m0/s1
InChIKeyIVKZLZOBRFJWRS-SFHVURJKSA-N
MW385.46 g/mol
LogP1.55
Rot. Bonds7

About 2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol

2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol (PubChem CID 67445783) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol
PubChem CID67445783
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol
SMILESOCCOCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H27N3O4/c25-12-13-26-15-17-4-3-7-22-21(17)24-10-8-23(9-11-24)14-18-16-27-19-5-1-2-6-20(19)28-18/h1-7,18,25H,8-16H2/t18-/m0/s1
InChIKeyIVKZLZOBRFJWRS-SFHVURJKSA-N
XLogP1.55
TPSA67.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol 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

4-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-5-(methoxymethyl)-1,3-thiazole
CID 135262305
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrazine
CID 14371343
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine
CID 46209304
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine
CID 135262060
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol
CID 66726872
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate
CID 3040911
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 135262108
ethyl 2-[4-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 123674774

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]-3-pyridinyl]methoxy]ethanol?
The IUPAC name of 2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol (CID 67445783) is 2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol.
What is the SMILES notation for 2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol?
The canonical SMILES for 2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol is OCCOCc1cccnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of 2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol?
The InChIKey is IVKZLZOBRFJWRS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O4/c25-12-13-26-15-17-4-3-7-22-21(17)24-10-8-23(9-11-24)14-18-16-27-19-5-1-2-6-20(19)28-18/h1-7,18,25H,8-16H2/t18-/m0/s1.
What are the key properties of 2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol?
2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol has a molecular weight of 385.46 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-pyridinyl]methoxy]ethanol is sourced from PubChem (CID 67445783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).