3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid

C19H23NO5 — CID 126790161

IUPAC3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESCCc1oc2ccccc2c1C(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C19H23NO5/c1-2-15-18(14-5-3-4-6-16(14)25-15)19(23)20(10-7-17(21)22)13-8-11-24-12-9-13/h3-6,13H,2,7-12H2,1H3,(H,21,22)
InChIKeyNGFYDSFXHRPJAO-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.09
Rot. Bonds6

About 3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid

3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid (PubChem CID 126790161) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
PubChem CID126790161
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESCCc1oc2ccccc2c1C(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C19H23NO5/c1-2-15-18(14-5-3-4-6-16(14)25-15)19(23)20(10-7-17(21)22)13-8-11-24-12-9-13/h3-6,13H,2,7-12H2,1H3,(H,21,22)
InChIKeyNGFYDSFXHRPJAO-UHFFFAOYSA-N
XLogP3.09
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126795276
2-ethyl-N-(oxan-4-yl)-N-propan-2-yl-1-benzofuran-3-carboxamide
CID 126769688
3-[oxan-4-yl-(4-oxochromene-2-carbonyl)amino]propanoic acid
CID 126779802
3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146346
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
3-[(2-methylfuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212251
(2-ethyl-1-benzofuran-3-yl)-(2-methyloxolan-3-yl)methanone
CID 79759524
3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212253
3-[furo[3,2-c]pyridine-4-carbonyl(oxan-4-yl)amino]propanoic acid
CID 167765455
3-[(5-bromo-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 122146454
2-[[butyl(cyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 62273960
3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid
CID 122146328

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid (CID 126790161) is 3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid is CCc1oc2ccccc2c1C(=O)N(CCC(=O)O)C1CCOCC1.
What is the InChIKey of 3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The InChIKey is NGFYDSFXHRPJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-2-15-18(14-5-3-4-6-16(14)25-15)19(23)20(10-7-17(21)22)13-8-11-24-12-9-13/h3-6,13H,2,7-12H2,1H3,(H,21,22).
What are the key properties of 3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1-benzofuran-3-carbonyl)-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 126790161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).