1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine

C20H28N4O3 — CID 135262060

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine
SMILESCOCc1c(N2CCN(C[C@H]3COc4ccccc4O3)CC2)nn(C)c1C
InChIInChI=1S/C20H28N4O3/c1-15-17(14-25-3)20(21-22(15)2)24-10-8-23(9-11-24)12-16-13-26-18-6-4-5-7-19(18)27-16/h4-7,16H,8-14H2,1-3H3/t16-/m0/s1
InChIKeyUECVPIMAZXDVNN-INIZCTEOSA-N
MW372.47 g/mol
LogP1.84
Rot. Bonds5

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine (PubChem CID 135262060) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine
PubChem CID135262060
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine
SMILESCOCc1c(N2CCN(C[C@H]3COc4ccccc4O3)CC2)nn(C)c1C
InChIInChI=1S/C20H28N4O3/c1-15-17(14-25-3)20(21-22(15)2)24-10-8-23(9-11-24)12-16-13-26-18-6-4-5-7-19(18)27-16/h4-7,16H,8-14H2,1-3H3/t16-/m0/s1
InChIKeyUECVPIMAZXDVNN-INIZCTEOSA-N
XLogP1.84
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-5-(methoxymethyl)-1,3-thiazole
CID 135262305
3-[3-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,5-dimethylpyrazol-4-yl]-1,3-oxazolidin-2-one
CID 135262088
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
2-[[2-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-3-pyridinyl]methoxy]ethanol
CID 67445783
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-propylphenyl)piperazine
CID 46209304
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrazine
CID 14371343
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
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 135262108
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]ethyl acetate
CID 3040911
1-[4-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperazin-1-yl]-1,2,5-thiadiazol-3-yl]pyrrolidin-2-one;ethane
CID 145196746

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine (CID 135262060) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine is COCc1c(N2CCN(C[C@H]3COc4ccccc4O3)CC2)nn(C)c1C.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine?
The InChIKey is UECVPIMAZXDVNN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-15-17(14-25-3)20(21-22(15)2)24-10-8-23(9-11-24)12-16-13-26-18-6-4-5-7-19(18)27-16/h4-7,16H,8-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine has a molecular weight of 372.47 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[4-(methoxymethyl)-1,5-dimethylpyrazol-3-yl]piperazine is sourced from PubChem (CID 135262060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).