2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide

C16H21NO3 — CID 134860265

IUPAC2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide
SMILESC=C[C@@]1(C)c2cc(C)ccc2O[C@H]1CC(=O)N(C)OC
InChIInChI=1S/C16H21NO3/c1-6-16(3)12-9-11(2)7-8-13(12)20-14(16)10-15(18)17(4)19-5/h6-9,14H,1,10H2,2-5H3/t14-,16-/m0/s1
InChIKeyJGECXXANRVFKPA-HOCLYGCPSA-N
MW275.35 g/mol
LogP2.61
Rot. Bonds4

About 2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide

2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide (PubChem CID 134860265) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide
PubChem CID134860265
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide
SMILESC=C[C@@]1(C)c2cc(C)ccc2O[C@H]1CC(=O)N(C)OC
InChIInChI=1S/C16H21NO3/c1-6-16(3)12-9-11(2)7-8-13(12)20-14(16)10-15(18)17(4)19-5/h6-9,14H,1,10H2,2-5H3/t14-,16-/m0/s1
InChIKeyJGECXXANRVFKPA-HOCLYGCPSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
CID 101359920
2-(ethenylamino)-N-methoxy-N-methylacetamide
CID 134970802
2-(dimethylamino)ethyl (2Z)-2-(8,9b-dimethyl-4,4a-dihydrodibenzofuran-3-ylidene)acetate
CID 6447645
N-methoxy-N-methyl-2-(4-methylphenoxy)acetamide
CID 59178255
8,9b-dimethyl-2-(4-methylphenoxy)-4,4a-dihydrodibenzofuran-3-one
CID 629333
N-methoxy-N-methyl-4-(4-methylphenoxy)butanamide
CID 23551672
3-[(2,4-dimethylphenyl)sulfonylamino]-N-methoxy-N-methylpropanamide
CID 47159796
ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate
CID 102052187
ethyl 2-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]acetate
CID 66362775
methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10944406
ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate
CID 102052183
[4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate
CID 12543275

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide (CID 134860265) is 2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide is C=C[C@@]1(C)c2cc(C)ccc2O[C@H]1CC(=O)N(C)OC.
What is the InChIKey of 2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide?
The InChIKey is JGECXXANRVFKPA-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H21NO3/c1-6-16(3)12-9-11(2)7-8-13(12)20-14(16)10-15(18)17(4)19-5/h6-9,14H,1,10H2,2-5H3/t14-,16-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide?
2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide has a molecular weight of 275.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 134860265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).