[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone

C23H25N2O5+ — CID 2474519

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
SMILESCOCc1c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)oc2ccccc12
InChIInChI=1S/C23H24N2O5/c1-27-14-18-17-4-2-3-5-19(17)30-22(18)23(26)25-10-8-24(9-11-25)13-16-6-7-20-21(12-16)29-15-28-20/h2-7,12H,8-11,13-15H2,1H3/p+1
InChIKeyVYJBNRDOBFPYET-UHFFFAOYSA-O
MW409.46 g/mol
LogP1.85
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone (PubChem CID 2474519) has the molecular formula C23H25N2O5+ and a molecular weight of 409.46 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
PubChem CID2474519
Molecular FormulaC23H25N2O5+
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
SMILESCOCc1c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)oc2ccccc12
InChIInChI=1S/C23H24N2O5/c1-27-14-18-17-4-2-3-5-19(17)30-22(18)23(26)25-10-8-24(9-11-25)13-16-6-7-20-21(12-16)29-15-28-20/h2-7,12H,8-11,13-15H2,1H3/p+1
InChIKeyVYJBNRDOBFPYET-UHFFFAOYSA-O
XLogP1.85
TPSA65.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9077159
N-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 4789921
[3-(methoxymethyl)-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 18105358
N'-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3-benzodioxole-5-carbohydrazide
CID 17479827
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
[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]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one
CID 2541056
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9092877
[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]-(3-propan-2-yloxyphenyl)methanone
CID 8779123
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-propan-2-ylphenyl)methanone
CID 4748705

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone (CID 2474519) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone is COCc1c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)oc2ccccc12.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
The InChIKey is VYJBNRDOBFPYET-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O5/c1-27-14-18-17-4-2-3-5-19(17)30-22(18)23(26)25-10-8-24(9-11-25)13-16-6-7-20-21(12-16)29-15-28-20/h2-7,12H,8-11,13-15H2,1H3/p+1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone has a molecular weight of 409.46 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 2474519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).