1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one

C21H23Cl2N2O4+ — CID 4747844

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22Cl2N2O4/c1-14(29-18-5-3-16(22)11-17(18)23)21(26)25-8-6-24(7-9-25)12-15-2-4-19-20(10-15)28-13-27-19/h2-5,10-11,14H,6-9,12-13H2,1H3/p+1
InChIKeyGIJBIGSRCDGFKP-UHFFFAOYSA-O
MW438.33 g/mol
LogP2.42
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one (PubChem CID 4747844) has the molecular formula C21H23Cl2N2O4+ and a molecular weight of 438.33 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
PubChem CID4747844
Molecular FormulaC21H23Cl2N2O4+
Molecular Weight438.33 g/mol
Exact Mass437.10
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22Cl2N2O4/c1-14(29-18-5-3-16(22)11-17(18)23)21(26)25-8-6-24(7-9-25)12-15-2-4-19-20(10-15)28-13-27-19/h2-5,10-11,14H,6-9,12-13H2,1H3/p+1
InChIKeyGIJBIGSRCDGFKP-UHFFFAOYSA-O
XLogP2.42
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one with MolForge

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Related Compounds

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 7409237
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-propan-2-ylphenyl)methanone
CID 4748705
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 94019495
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 8779123
2-(2,4-dichlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 3158299
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 6981454
3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 8976620

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one (CID 4747844) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one is CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
The InChIKey is GIJBIGSRCDGFKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22Cl2N2O4/c1-14(29-18-5-3-16(22)11-17(18)23)21(26)25-8-6-24(7-9-25)12-15-2-4-19-20(10-15)28-13-27-19/h2-5,10-11,14H,6-9,12-13H2,1H3/p+1.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one has a molecular weight of 438.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one is sourced from PubChem (CID 4747844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).