2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone

C21H22N2O4 — CID 110802155

IUPAC2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1C(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N2O4/c1-15-4-2-3-5-17(15)21(25)23-10-8-22(9-11-23)20(24)13-16-6-7-18-19(12-16)27-14-26-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyAEZBWMIEGDNWDU-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.25
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 110802155) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
PubChem CID110802155
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1C(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N2O4/c1-15-4-2-3-5-17(15)21(25)23-10-8-22(9-11-23)20(24)13-16-6-7-18-19(12-16)27-14-26-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyAEZBWMIEGDNWDU-UHFFFAOYSA-N
XLogP2.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802161
2-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 35371198
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110805106
2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid
CID 113083261
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 166477295
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 45491002
3-(1,3-benzodioxol-5-yl)-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 46462047
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone (CID 110802155) is 2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone is Cc1ccccc1C(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is AEZBWMIEGDNWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15-4-2-3-5-17(15)21(25)23-10-8-22(9-11-23)20(24)13-16-6-7-18-19(12-16)27-14-26-18/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 366.42 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110802155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).