2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid

C18H24N2O3 — CID 122043096

IUPAC2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(Cc2cccc3ccoc23)CC1
InChIInChI=1S/C18H24N2O3/c1-2-20(13-17(21)22)16-6-9-19(10-7-16)12-15-5-3-4-14-8-11-23-18(14)15/h3-5,8,11,16H,2,6-7,9-10,12-13H2,1H3,(H,21,22)
InChIKeyQXLDWIIJXVKVTN-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.80
Rot. Bonds6

About 2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid

2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid (PubChem CID 122043096) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid
PubChem CID122043096
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(Cc2cccc3ccoc23)CC1
InChIInChI=1S/C18H24N2O3/c1-2-20(13-17(21)22)16-6-9-19(10-7-16)12-15-5-3-4-14-8-11-23-18(14)15/h3-5,8,11,16H,2,6-7,9-10,12-13H2,1H3,(H,21,22)
InChIKeyQXLDWIIJXVKVTN-UHFFFAOYSA-N
XLogP2.80
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043091
2-[ethyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043217
2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043148
2-[[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122042708
2-[ethyl-[1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122043129
2-[ethyl-[1-(3-phenylbutyl)piperidin-4-yl]amino]acetic acid
CID 122043222
2-[ethyl-[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043103
2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid
CID 122043097
2-[ethyl-[1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]piperidin-4-yl]amino]acetic acid
CID 122043157
2-[methyl-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042939
2-[ethyl-[1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid
CID 122043094
2-[ethyl-[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
CID 122043070

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid (CID 122043096) is 2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CCN(Cc2cccc3ccoc23)CC1.
What is the InChIKey of 2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid?
The InChIKey is QXLDWIIJXVKVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-2-20(13-17(21)22)16-6-9-19(10-7-16)12-15-5-3-4-14-8-11-23-18(14)15/h3-5,8,11,16H,2,6-7,9-10,12-13H2,1H3,(H,21,22).
What are the key properties of 2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid?
2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid has a molecular weight of 316.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid is sourced from PubChem (CID 122043096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).