1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone

C13H16N2O3 — CID 110699409

IUPAC1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc3c2OCO3)CC1
InChIInChI=1S/C13H16N2O3/c1-14-5-7-15(8-6-14)13(16)10-3-2-4-11-12(10)18-9-17-11/h2-4H,5-9H2,1H3
InChIKeyJHTBDLNETBKLCA-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.80
Rot. Bonds1

About 1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone

1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone (PubChem CID 110699409) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
PubChem CID110699409
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc3c2OCO3)CC1
InChIInChI=1S/C13H16N2O3/c1-14-5-7-15(8-6-14)13(16)10-3-2-4-11-12(10)18-9-17-11/h2-4H,5-9H2,1H3
InChIKeyJHTBDLNETBKLCA-UHFFFAOYSA-N
XLogP0.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-4-yl-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]methanone
CID 55858815
1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
CID 95021274
[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55836982
6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide
CID 173209490
1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55837113
1,3-benzodioxol-4-yl(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methanone
CID 24959191
1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 55819480
1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 55819181
1,3-benzodioxol-4-yl-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613125
2-[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 55820715
5-[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55837251
1,3-benzodioxole-4-carboxylate
CID 6946476

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone (CID 110699409) is 1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc3c2OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JHTBDLNETBKLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14-5-7-15(8-6-14)13(16)10-3-2-4-11-12(10)18-9-17-11/h2-4H,5-9H2,1H3.
What are the key properties of 1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone?
1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone has a molecular weight of 248.28 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 110699409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).