1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C21H28N2O4 — CID 110801706

IUPAC1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCc1cc2c(cc1CC(=O)N1CCN(C(=O)C3CCCC3)CC1)OCCO2
InChIInChI=1S/C21H28N2O4/c1-15-12-18-19(27-11-10-26-18)13-17(15)14-20(24)22-6-8-23(9-7-22)21(25)16-4-2-3-5-16/h12-13,16H,2-11,14H2,1H3
InChIKeyYGECLNLGFSBUNH-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.17
Rot. Bonds3

About 1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 110801706) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID110801706
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCc1cc2c(cc1CC(=O)N1CCN(C(=O)C3CCCC3)CC1)OCCO2
InChIInChI=1S/C21H28N2O4/c1-15-12-18-19(27-11-10-26-18)13-17(15)14-20(24)22-6-8-23(9-7-22)21(25)16-4-2-3-5-16/h12-13,16H,2-11,14H2,1H3
InChIKeyYGECLNLGFSBUNH-UHFFFAOYSA-N
XLogP2.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110800562
1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110770188
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110803893
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110806605
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-piperazin-1-ylethanone
CID 98020112
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]pentan-1-one
CID 110800779
1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806798
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810001
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110770175
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 110809430
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 110809402

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 110801706) is 1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is Cc1cc2c(cc1CC(=O)N1CCN(C(=O)C3CCCC3)CC1)OCCO2.
What is the InChIKey of 1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is YGECLNLGFSBUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15-12-18-19(27-11-10-26-18)13-17(15)14-20(24)22-6-8-23(9-7-22)21(25)16-4-2-3-5-16/h12-13,16H,2-11,14H2,1H3.
What are the key properties of 1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 372.47 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 110801706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).