1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone

C14H18N2O3 — CID 64980042

IUPAC1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc3c(c2)OCO3)C(C)CN1
InChIInChI=1S/C14H18N2O3/c1-9-7-16(10(2)6-15-9)14(17)11-3-4-12-13(5-11)19-8-18-12/h3-5,9-10,15H,6-8H2,1-2H3
InChIKeyWRWBMHAZXHQCFW-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.24
Rot. Bonds1

About 1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone

1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone (PubChem CID 64980042) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone
PubChem CID64980042
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc3c(c2)OCO3)C(C)CN1
InChIInChI=1S/C14H18N2O3/c1-9-7-16(10(2)6-15-9)14(17)11-3-4-12-13(5-11)19-8-18-12/h3-5,9-10,15H,6-8H2,1-2H3
InChIKeyWRWBMHAZXHQCFW-UHFFFAOYSA-N
XLogP1.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 64979494
(3-chlorophenyl)-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980085
(3,5-dihydroxyphenyl)-(2,5-dimethylpiperazin-1-yl)methanone
CID 107702962
2,3-dihydro-1,4-benzodioxin-6-yl-(2,6-dimethylpiperazin-1-yl)methanone
CID 63909018
(2,5-dimethylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 64979980
(5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96574586
1,3-benzodioxol-5-yl-[2-(4-methoxyphenyl)-5-methylmorpholin-4-yl]methanone
CID 110369613
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone
CID 119579450
1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110635928
1-[(2S)-4-(1,3-benzodioxole-5-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079482
1,3-benzodioxol-5-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66052960

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone (CID 64980042) is 1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc3c(c2)OCO3)C(C)CN1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is WRWBMHAZXHQCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-7-16(10(2)6-15-9)14(17)11-3-4-12-13(5-11)19-8-18-12/h3-5,9-10,15H,6-8H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone?
1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 262.31 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 64980042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).