2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid

C16H21NO4 — CID 62353082

IUPAC2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid
SMILESC=CCNC(C(=O)O)c1cc2c(cc1OCC)CC(C)O2
InChIInChI=1S/C16H21NO4/c1-4-6-17-15(16(18)19)12-9-13-11(7-10(3)21-13)8-14(12)20-5-2/h4,8-10,15,17H,1,5-7H2,2-3H3,(H,18,19)
InChIKeyUEKKRXAZRZNAPJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.31
Rot. Bonds7

About 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid

2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid (PubChem CID 62353082) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid.

Molecular Properties

Compound Name2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid
PubChem CID62353082
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid
SMILESC=CCNC(C(=O)O)c1cc2c(cc1OCC)CC(C)O2
InChIInChI=1S/C16H21NO4/c1-4-6-17-15(16(18)19)12-9-13-11(7-10(3)21-13)8-14(12)20-5-2/h4,8-10,15,17H,1,5-7H2,2-3H3,(H,18,19)
InChIKeyUEKKRXAZRZNAPJ-UHFFFAOYSA-N
XLogP2.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid
CID 63689683
2-(ethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 113291916
2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 24695376
ethyl 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 60788248
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(propylamino)acetate
CID 115349864
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8949039
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(ethylamino)acetonitrile
CID 43115106
2-cyclopentyl-1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanol
CID 65150918
2-amino-1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanol
CID 43209051
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid
CID 103574423
cyclohexyl-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanol
CID 63893850
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid?
The IUPAC name of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid (CID 62353082) is 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid.
What is the SMILES notation for 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid?
The canonical SMILES for 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid is C=CCNC(C(=O)O)c1cc2c(cc1OCC)CC(C)O2.
What is the InChIKey of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid?
The InChIKey is UEKKRXAZRZNAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-6-17-15(16(18)19)12-9-13-11(7-10(3)21-13)8-14(12)20-5-2/h4,8-10,15,17H,1,5-7H2,2-3H3,(H,18,19).
What are the key properties of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid?
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid is sourced from PubChem (CID 62353082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).