1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione

C23H26N2O4 — CID 51926959

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione
SMILESCN1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H26N2O4/c1-24-11-12-25(19(16-24)17-5-3-2-4-6-17)23(27)10-8-20(26)18-7-9-21-22(15-18)29-14-13-28-21/h2-7,9,15,19H,8,10-14,16H2,1H3/t19-/m1/s1
InChIKeyGNAGPFAZTQVLJF-LJQANCHMSA-N
MW394.47 g/mol
LogP2.94
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione (PubChem CID 51926959) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione
PubChem CID51926959
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione
SMILESCN1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H26N2O4/c1-24-11-12-25(19(16-24)17-5-3-2-4-6-17)23(27)10-8-20(26)18-7-9-21-22(15-18)29-14-13-28-21/h2-7,9,15,19H,8,10-14,16H2,1H3/t19-/m1/s1
InChIKeyGNAGPFAZTQVLJF-LJQANCHMSA-N
XLogP2.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 51926961
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione
CID 71891108
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
CID 3843306
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one
CID 178137499
5-amino-1-(4-methyl-2-phenylpiperazin-1-yl)hexan-1-one
CID 82846107
[(2S)-4-methyl-2-phenylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 100836872
(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484
1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 128945541
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one chloride
CID 53313539
3-indol-1-yl-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 71899042
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 94599269

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione (CID 51926959) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione is CN1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is GNAGPFAZTQVLJF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-24-11-12-25(19(16-24)17-5-3-2-4-6-17)23(27)10-8-20(26)18-7-9-21-22(15-18)29-14-13-28-21/h2-7,9,15,19H,8,10-14,16H2,1H3/t19-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione has a molecular weight of 394.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 51926959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).