[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

C23H27N2O4+ — CID 9077159

IUPAC[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOCc1c(C(=O)N2CC[NH+](Cc3ccc(OC)cc3)CC2)oc2ccccc12
InChIInChI=1S/C23H26N2O4/c1-27-16-20-19-5-3-4-6-21(19)29-22(20)23(26)25-13-11-24(12-14-25)15-17-7-9-18(28-2)10-8-17/h3-10H,11-16H2,1-2H3/p+1
InChIKeyBXRHSEDFCMJAQJ-UHFFFAOYSA-O
MW395.48 g/mol
LogP2.13
Rot. Bonds6

About [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 9077159) has the molecular formula C23H27N2O4+ and a molecular weight of 395.48 g/mol. Its IUPAC name is [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID9077159
Molecular FormulaC23H27N2O4+
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOCc1c(C(=O)N2CC[NH+](Cc3ccc(OC)cc3)CC2)oc2ccccc12
InChIInChI=1S/C23H26N2O4/c1-27-16-20-19-5-3-4-6-21(19)29-22(20)23(26)25-13-11-24(12-14-25)15-17-7-9-18(28-2)10-8-17/h3-10H,11-16H2,1-2H3/p+1
InChIKeyBXRHSEDFCMJAQJ-UHFFFAOYSA-O
XLogP2.13
TPSA56.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 2474519
[3-(methoxymethyl)-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 18105358
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573803
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9092877
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 29456814
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 38067374
4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]morpholine-2-carboxylic acid
CID 119238690
2-(4-methoxyphenyl)-N-[2-(pyrrolidine-1-carbonyl)-1-benzofuran-3-yl]acetamide
CID 20926232
2-[4-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55641422
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
CID 24503376

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 9077159) is [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is COCc1c(C(=O)N2CC[NH+](Cc3ccc(OC)cc3)CC2)oc2ccccc12.
What is the InChIKey of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is BXRHSEDFCMJAQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O4/c1-27-16-20-19-5-3-4-6-21(19)29-22(20)23(26)25-13-11-24(12-14-25)15-17-7-9-18(28-2)10-8-17/h3-10H,11-16H2,1-2H3/p+1.
What are the key properties of [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 395.48 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9077159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).