2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone

C24H25N2O3+ — CID 9397346

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H24N2O3/c27-24(19-8-9-22-23(16-19)29-15-14-28-22)26-12-10-25(11-13-26)17-20-6-3-5-18-4-1-2-7-21(18)20/h1-9,16H,10-15,17H2/p+1
InChIKeyNIOVYOVZGLTTKD-UHFFFAOYSA-O
MW389.48 g/mol
LogP2.15
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9397346) has the molecular formula C24H25N2O3+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9397346
Molecular FormulaC24H25N2O3+
Molecular Weight389.48 g/mol
Exact Mass389.19
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H24N2O3/c27-24(19-8-9-22-23(16-19)29-15-14-28-22)26-12-10-25(11-13-26)17-20-6-3-5-18-4-1-2-7-21(18)20/h1-9,16H,10-15,17H2/p+1
InChIKeyNIOVYOVZGLTTKD-UHFFFAOYSA-O
XLogP2.15
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338
(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9398000
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9194142
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
CID 4742437
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 8779123
N-methyl-N-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51113425
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride
CID 44655404

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9397346) is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1ccc2c(c1)OCCO2)N1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is NIOVYOVZGLTTKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N2O3/c27-24(19-8-9-22-23(16-19)29-15-14-28-22)26-12-10-25(11-13-26)17-20-6-3-5-18-4-1-2-7-21(18)20/h1-9,16H,10-15,17H2/p+1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 389.48 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9397346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).