2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid

C18H21NO6 — CID 119211405

IUPAC2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
SMILESCOc1ccc2oc(C(=O)N(CC(=O)O)C3CCOCC3)c(C)c2c1
InChIInChI=1S/C18H21NO6/c1-11-14-9-13(23-2)3-4-15(14)25-17(11)18(22)19(10-16(20)21)12-5-7-24-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyPGVHDJWGMXPMBJ-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.46
Rot. Bonds5

About 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid

2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid (PubChem CID 119211405) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
PubChem CID119211405
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
SMILESCOc1ccc2oc(C(=O)N(CC(=O)O)C3CCOCC3)c(C)c2c1
InChIInChI=1S/C18H21NO6/c1-11-14-9-13(23-2)3-4-15(14)25-17(11)18(22)19(10-16(20)21)12-5-7-24-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyPGVHDJWGMXPMBJ-UHFFFAOYSA-N
XLogP2.46
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 30826414
5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 18288696
N-[(3R)-1,1-dioxothiolan-3-yl]-5-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 9344385
N-(cyclohexylmethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2644358
N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide
CID 55394465
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 136587421
5-methoxy-N-[(2R)-2-methoxypropyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 51597039
5-methoxy-N,3-dimethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1-benzofuran-2-carboxamide
CID 8820536
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 94020732
N-cyclohexyl-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2671520
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2964640
N-ethyl-5-methoxy-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1-benzofuran-2-carboxamide
CID 8960895

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid (CID 119211405) is 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid is COc1ccc2oc(C(=O)N(CC(=O)O)C3CCOCC3)c(C)c2c1.
What is the InChIKey of 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid?
The InChIKey is PGVHDJWGMXPMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-11-14-9-13(23-2)3-4-15(14)25-17(11)18(22)19(10-16(20)21)12-5-7-24-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid?
2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid has a molecular weight of 347.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 119211405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).