1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one

C17H24N2O3 — CID 110363875

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H24N2O3/c1-13(2)11-17(20)19-7-5-18(6-8-19)14-3-4-15-16(12-14)22-10-9-21-15/h3-4,12-13H,5-11H2,1-2H3
InChIKeyXGXLECUCOVIKRZ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.15
Rot. Bonds3

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one

1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 110363875) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID110363875
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H24N2O3/c1-13(2)11-17(20)19-7-5-18(6-8-19)14-3-4-15-16(12-14)22-10-9-21-15/h3-4,12-13H,5-11H2,1-2H3
InChIKeyXGXLECUCOVIKRZ-UHFFFAOYSA-N
XLogP2.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
CID 110363934
3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate
CID 2051756
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 24688358
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078712
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17358475
1-[4-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110869101
N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 113103928
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24688372
(4-chlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methanone
CID 110363916
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103733
4-(1,3-benzodioxol-5-yl)-N-butan-2-ylpiperazine-1-carboxamide
CID 113104385

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one (CID 110363875) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is XGXLECUCOVIKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13(2)11-17(20)19-7-5-18(6-8-19)14-3-4-15-16(12-14)22-10-9-21-15/h3-4,12-13H,5-11H2,1-2H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one?
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 304.39 g/mol, XLogP of 2.15, 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-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110363875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).