N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide

C15H17NO3 — CID 166405428

IUPACN-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1cc2c(cc1OC)CC(C)O2
InChIInChI=1S/C15H17NO3/c1-4-5-15(17)16-9-12-8-14-11(6-10(2)19-14)7-13(12)18-3/h7-8,10H,6,9H2,1-3H3,(H,16,17)
InChIKeyAYLBQQDGTNRLGP-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.66
Rot. Bonds3

About N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide

N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide (PubChem CID 166405428) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide
PubChem CID166405428
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC NameN-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1cc2c(cc1OC)CC(C)O2
InChIInChI=1S/C15H17NO3/c1-4-5-15(17)16-9-12-8-14-11(6-10(2)19-14)7-13(12)18-3/h7-8,10H,6,9H2,1-3H3,(H,16,17)
InChIKeyAYLBQQDGTNRLGP-UHFFFAOYSA-N
XLogP1.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide;hydrochloride
CID 120873345
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 119948541
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine
CID 116643112
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]acetamide
CID 78911544
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-N,N-dimethylpropanamide
CID 78989547
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid
CID 115349492
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-yn-1-amine
CID 78910545
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-N-propylacetamide
CID 78910509
N-ethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanamide
CID 78910537
ethyl 2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoate
CID 115282644
3-(furan-2-yl)-N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide
CID 97237836

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide?
The IUPAC name of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide (CID 166405428) is N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide.
What is the SMILES notation for N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide?
The canonical SMILES for N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide is CC#CC(=O)NCc1cc2c(cc1OC)CC(C)O2.
What is the InChIKey of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide?
The InChIKey is AYLBQQDGTNRLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-5-15(17)16-9-12-8-14-11(6-10(2)19-14)7-13(12)18-3/h7-8,10H,6,9H2,1-3H3,(H,16,17).
What are the key properties of N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide?
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide has a molecular weight of 259.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide is sourced from PubChem (CID 166405428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).