1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine

C22H28N2O2 — CID 46209304

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine
SMILESCCCc1ccccc1N1CCN(C[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C22H28N2O2/c1-2-7-18-8-3-4-9-20(18)24-14-12-23(13-15-24)16-19-17-25-21-10-5-6-11-22(21)26-19/h3-6,8-11,19H,2,7,12-17H2,1H3/t19-/m0/s1
InChIKeyZHGHXYPJJXWUPT-IBGZPJMESA-N
MW352.48 g/mol
LogP3.60
Rot. Bonds5

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine (PubChem CID 46209304) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine
PubChem CID46209304
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine
SMILESCCCc1ccccc1N1CCN(C[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C22H28N2O2/c1-2-7-18-8-3-4-9-20(18)24-14-12-23(13-15-24)16-19-17-25-21-10-5-6-11-22(21)26-19/h3-6,8-11,19H,2,7,12-17H2,1H3/t19-/m0/s1
InChIKeyZHGHXYPJJXWUPT-IBGZPJMESA-N
XLogP3.60
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrazine
CID 14371343
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 135262108
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane
CID 134708736
1-methyl-4-(2-propylphenyl)piperazine
CID 21034052
4-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-5-(methoxymethyl)-1,3-thiazole
CID 135262305
2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol
CID 67445783

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine (CID 46209304) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine is CCCc1ccccc1N1CCN(C[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine?
The InChIKey is ZHGHXYPJJXWUPT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O2/c1-2-7-18-8-3-4-9-20(18)24-14-12-23(13-15-24)16-19-17-25-21-10-5-6-11-22(21)26-19/h3-6,8-11,19H,2,7,12-17H2,1H3/t19-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine has a molecular weight of 352.48 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine is sourced from PubChem (CID 46209304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).