(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine

C24H28N4O2 — CID 28697901

IUPAC(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine
SMILESCN1CCN(Cc2cn(C)nc2-c2ccc3c(c2)OCCO3)[C@@H](c2ccccc2)C1
InChIInChI=1S/C24H28N4O2/c1-26-10-11-28(21(17-26)18-6-4-3-5-7-18)16-20-15-27(2)25-24(20)19-8-9-22-23(14-19)30-13-12-29-22/h3-9,14-15,21H,10-13,16-17H2,1-2H3/t21-/m1/s1
InChIKeyYBQQSYPSBGZGQB-OAQYLSRUSA-N
MW404.51 g/mol
LogP3.35
Rot. Bonds4

About (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine

(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine (PubChem CID 28697901) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine.

Molecular Properties

Compound Name(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine
PubChem CID28697901
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine
SMILESCN1CCN(Cc2cn(C)nc2-c2ccc3c(c2)OCCO3)[C@@H](c2ccccc2)C1
InChIInChI=1S/C24H28N4O2/c1-26-10-11-28(21(17-26)18-6-4-3-5-7-18)16-20-15-27(2)25-24(20)19-8-9-22-23(14-19)30-13-12-29-22/h3-9,14-15,21H,10-13,16-17H2,1-2H3/t21-/m1/s1
InChIKeyYBQQSYPSBGZGQB-OAQYLSRUSA-N
XLogP3.35
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 45171892
(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine
CID 42529261
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine
CID 124542980
(1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol
CID 25377060
ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate
CID 25382149
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 34750200
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 119122972
[2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phenyl]methanamine
CID 18070759
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 34748017
1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine
CID 124545865
1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 35593419
(2R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-methyl-2-phenylpiperazine
CID 124742417

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine?
The IUPAC name of (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine (CID 28697901) is (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine.
What is the SMILES notation for (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine?
The canonical SMILES for (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine is CN1CCN(Cc2cn(C)nc2-c2ccc3c(c2)OCCO3)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine?
The InChIKey is YBQQSYPSBGZGQB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-26-10-11-28(21(17-26)18-6-4-3-5-7-18)16-20-15-27(2)25-24(20)19-8-9-22-23(14-19)30-13-12-29-22/h3-9,14-15,21H,10-13,16-17H2,1-2H3/t21-/m1/s1.
What are the key properties of (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine?
(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine has a molecular weight of 404.51 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine is sourced from PubChem (CID 28697901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).