2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid

C18H25N3O4 — CID 119906302

IUPAC2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C18H25N3O4/c1-19(13-18(23)24)12-17(22)21-7-5-20(6-8-21)11-14-2-3-16-15(10-14)4-9-25-16/h2-3,10H,4-9,11-13H2,1H3,(H,23,24)
InChIKeyFJJKALXFGDZOEZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.28
Rot. Bonds6

About 2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid

2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid (PubChem CID 119906302) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
PubChem CID119906302
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C18H25N3O4/c1-19(13-18(23)24)12-17(22)21-7-5-20(6-8-21)11-14-2-3-16-15(10-14)4-9-25-16/h2-3,10H,4-9,11-13H2,1H3,(H,23,24)
InChIKeyFJJKALXFGDZOEZ-UHFFFAOYSA-N
XLogP0.28
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid with MolForge

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Related Compounds

1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 55650266
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 31608304
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 56818085
N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 31607056
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-1-(4-methylpiperidin-1-yl)ethanone
CID 171323939
2-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46613288
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
3-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17438700
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 37314461
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 17395197
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37211741
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 56810771

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid (CID 119906302) is 2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid is CN(CC(=O)O)CC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid?
The InChIKey is FJJKALXFGDZOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-19(13-18(23)24)12-17(22)21-7-5-20(6-8-21)11-14-2-3-16-15(10-14)4-9-25-16/h2-3,10H,4-9,11-13H2,1H3,(H,23,24).
What are the key properties of 2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid?
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 347.42 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 119906302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).