2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid

C18H27NO4 — CID 122128995

IUPAC2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cc(OC)cc2c1OC(C)C2)C(=O)O
InChIInChI=1S/C18H27NO4/c1-5-18(6-2,17(20)21)11-19-10-14-9-15(22-4)8-13-7-12(3)23-16(13)14/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,21)
InChIKeyOUDQIBMTAMCNDO-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.00
Rot. Bonds8

About 2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid

2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid (PubChem CID 122128995) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid
PubChem CID122128995
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cc(OC)cc2c1OC(C)C2)C(=O)O
InChIInChI=1S/C18H27NO4/c1-5-18(6-2,17(20)21)11-19-10-14-9-15(22-4)8-13-7-12(3)23-16(13)14/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,21)
InChIKeyOUDQIBMTAMCNDO-UHFFFAOYSA-N
XLogP3.00
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid (CID 122128995) is 2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid is CCC(CC)(CNCc1cc(OC)cc2c1OC(C)C2)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid?
The InChIKey is OUDQIBMTAMCNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-18(6-2,17(20)21)11-19-10-14-9-15(22-4)8-13-7-12(3)23-16(13)14/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,21).
What are the key properties of 2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid?
2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 122128995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).