1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one

C18H24N2O4 — CID 110799872

IUPAC1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C18H24N2O4/c1-2-17(21)19-6-8-20(9-7-19)18(22)13-14-4-5-15-16(12-14)24-11-3-10-23-15/h4-5,12H,2-3,6-11,13H2,1H3
InChIKeyPXSRSNMQIOUACD-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.47
Rot. Bonds3

About 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one

1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 110799872) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
PubChem CID110799872
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C18H24N2O4/c1-2-17(21)19-6-8-20(9-7-19)18(22)13-14-4-5-15-16(12-14)24-11-3-10-23-15/h4-5,12H,2-3,6-11,13H2,1H3
InChIKeyPXSRSNMQIOUACD-UHFFFAOYSA-N
XLogP1.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 110805909
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
CID 110771148
1-[4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806382
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 45491002
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 30147887
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
CID 34227289
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9336093

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one (CID 110799872) is 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is PXSRSNMQIOUACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-2-17(21)19-6-8-20(9-7-19)18(22)13-14-4-5-15-16(12-14)24-11-3-10-23-15/h4-5,12H,2-3,6-11,13H2,1H3.
What are the key properties of 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one?
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 332.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110799872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).