5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid

C17H23NO4 — CID 82187595

IUPAC5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c(C(C)C)cc(CN(C)CCO)cc12
InChIInChI=1S/C17H23NO4/c1-10(2)13-7-12(9-18(4)5-6-19)8-14-11(3)15(17(20)21)22-16(13)14/h7-8,10,19H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyOHMWVFSDRXGIAY-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.99
Rot. Bonds6

About 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid

5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid (PubChem CID 82187595) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid
PubChem CID82187595
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c(C(C)C)cc(CN(C)CCO)cc12
InChIInChI=1S/C17H23NO4/c1-10(2)13-7-12(9-18(4)5-6-19)8-14-11(3)15(17(20)21)22-16(13)14/h7-8,10,19H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyOHMWVFSDRXGIAY-UHFFFAOYSA-N
XLogP2.99
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[bis(prop-2-enyl)amino]methyl]-3,7-dimethyl-1-benzofuran-2-carboxylic acid
CID 82187577
7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187594
7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187612
7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187611
3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187586
7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187610
2-[(3,5-dibromophenyl)methyl-methylamino]ethanol
CID 107972037
2-[methyl-[[4-(2-methylpropyl)phenyl]methyl]amino]ethanol
CID 110921350
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43578675
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036
2-[methyl-[(4-phenylphenyl)methyl]amino]ethanol
CID 60683589
4-[(4-methoxy-3-propan-2-ylphenyl)methyl-methylamino]butan-1-ol
CID 115217660

Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid (CID 82187595) is 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c(C(C)C)cc(CN(C)CCO)cc12.
What is the InChIKey of 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid?
The InChIKey is OHMWVFSDRXGIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-10(2)13-7-12(9-18(4)5-6-19)8-14-11(3)15(17(20)21)22-16(13)14/h7-8,10,19H,5-6,9H2,1-4H3,(H,20,21).
What are the key properties of 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid?
5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82187595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).