(4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone

C20H23N2O2+ — CID 9070915

IUPAC(4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2oc3c(ccc4ccccc43)c2C)CC1
InChIInChI=1S/C20H22N2O2/c1-3-21-10-12-22(13-11-21)20(23)18-14(2)16-9-8-15-6-4-5-7-17(15)19(16)24-18/h4-9H,3,10-13H2,1-2H3/p+1
InChIKeyRSAPXXKHIOZCHG-UHFFFAOYSA-O
MW323.42 g/mol
LogP2.26
Rot. Bonds2

About (4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone

(4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone (PubChem CID 9070915) has the molecular formula C20H23N2O2+ and a molecular weight of 323.42 g/mol. Its IUPAC name is (4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone
PubChem CID9070915
Molecular FormulaC20H23N2O2+
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name(4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2oc3c(ccc4ccccc43)c2C)CC1
InChIInChI=1S/C20H22N2O2/c1-3-21-10-12-22(13-11-21)20(23)18-14(2)16-9-8-15-6-4-5-7-17(15)19(16)24-18/h4-9H,3,10-13H2,1-2H3/p+1
InChIKeyRSAPXXKHIOZCHG-UHFFFAOYSA-O
XLogP2.26
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methylbenzo[g][1]benzofuran-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 30832793
(3-methylbenzo[g][1]benzofuran-2-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 71904388
4-(3-methylbenzo[g][1]benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 119357933
[4-(3-methoxyphenyl)piperazin-1-yl]-(3-methylbenzo[g][1]benzofuran-2-yl)methanone
CID 7494612
(4-ethylpiperazin-1-yl)-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 42510639
azetidin-1-yl-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 17439317
(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 4061891
(3-methylbenzo[g][1]benzofuran-2-yl)-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 112812254
methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 75456934
N-(2,5-dichlorophenyl)-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 7899905
(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 9440318
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 7534992

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone?
The IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone (CID 9070915) is (4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone.
What is the SMILES notation for (4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone?
The canonical SMILES for (4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone is CC[NH+]1CCN(C(=O)c2oc3c(ccc4ccccc43)c2C)CC1.
What is the InChIKey of (4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone?
The InChIKey is RSAPXXKHIOZCHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O2/c1-3-21-10-12-22(13-11-21)20(23)18-14(2)16-9-8-15-6-4-5-7-17(15)19(16)24-18/h4-9H,3,10-13H2,1-2H3/p+1.
What are the key properties of (4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone?
(4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone has a molecular weight of 323.42 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-4-ium-1-yl)-(3-methylbenzo[g][1]benzofuran-2-yl)methanone is sourced from PubChem (CID 9070915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).