4-(2,4-dimethoxyphenyl)but-3-ynamide

C12H13NO3 — CID 170473317

IUPAC4-(2,4-dimethoxyphenyl)but-3-ynamide
SMILESCOc1ccc(C#CCC(N)=O)c(OC)c1
InChIInChI=1S/C12H13NO3/c1-15-10-7-6-9(11(8-10)16-2)4-3-5-12(13)14/h6-8H,5H2,1-2H3,(H2,13,14)
InChIKeyIZLPPJCZANFRGE-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.93
Rot. Bonds3

About 4-(2,4-dimethoxyphenyl)but-3-ynamide

4-(2,4-dimethoxyphenyl)but-3-ynamide (PubChem CID 170473317) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)but-3-ynamide
PubChem CID170473317
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-(2,4-dimethoxyphenyl)but-3-ynamide
SMILESCOc1ccc(C#CCC(N)=O)c(OC)c1
InChIInChI=1S/C12H13NO3/c1-15-10-7-6-9(11(8-10)16-2)4-3-5-12(13)14/h6-8H,5H2,1-2H3,(H2,13,14)
InChIKeyIZLPPJCZANFRGE-UHFFFAOYSA-N
XLogP0.93
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.93
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

4-(2-fluoro-5-methoxyphenyl)but-3-ynamide
CID 170472901
4-(3,5-dimethoxyphenyl)but-3-ynamide
CID 170473319
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
CID 170473909
ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
CID 170471100
4-(2,4-dimethoxyphenyl)but-3-yn-2-amine
CID 114418777
1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine
CID 106225703
2-[5-(4-amino-4-oxobut-1-ynyl)-2-methoxyphenyl]acetic acid
CID 170473910
4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide
CID 170473321
4-(2,4-dimethoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63997283
2,4-dimethoxy-1-(3-methylbut-3-en-1-ynyl)benzene
CID 50916275
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene
CID 160733436

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)but-3-ynamide?
The IUPAC name of 4-(2,4-dimethoxyphenyl)but-3-ynamide (CID 170473317) is 4-(2,4-dimethoxyphenyl)but-3-ynamide.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)but-3-ynamide?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)but-3-ynamide is COc1ccc(C#CCC(N)=O)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)but-3-ynamide?
The InChIKey is IZLPPJCZANFRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-15-10-7-6-9(11(8-10)16-2)4-3-5-12(13)14/h6-8H,5H2,1-2H3,(H2,13,14).
What are the key properties of 4-(2,4-dimethoxyphenyl)but-3-ynamide?
4-(2,4-dimethoxyphenyl)but-3-ynamide has a molecular weight of 219.24 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)but-3-ynamide is sourced from PubChem (CID 170473317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).