N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide

C13H12N2O2 — CID 146090909

IUPACN-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H12N2O2/c1-3-4-13(16)15-9-10-5-6-11(8-14)12(7-10)17-2/h5-7H,9H2,1-2H3,(H,15,16)
InChIKeyGHGXUQMKIRDEMU-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.21
Rot. Bonds3

About N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide

N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide (PubChem CID 146090909) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
PubChem CID146090909
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC NameN-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H12N2O2/c1-3-4-13(16)15-9-10-5-6-11(8-14)12(7-10)17-2/h5-7H,9H2,1-2H3,(H,15,16)
InChIKeyGHGXUQMKIRDEMU-UHFFFAOYSA-N
XLogP1.21
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide 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

methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
CID 146076174
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide
CID 106787110
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 106792554
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylpropanamide
CID 106787249
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide
CID 107811270
2-(2-cyanophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2565300
N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide
CID 107989017
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
CID 106787556

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide?
The IUPAC name of N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide (CID 146090909) is N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide.
What is the SMILES notation for N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide?
The canonical SMILES for N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide is CC#CC(=O)NCc1ccc(C#N)c(OC)c1.
What is the InChIKey of N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide?
The InChIKey is GHGXUQMKIRDEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-3-4-13(16)15-9-10-5-6-11(8-14)12(7-10)17-2/h5-7H,9H2,1-2H3,(H,15,16).
What are the key properties of N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide?
N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide has a molecular weight of 228.25 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide is sourced from PubChem (CID 146090909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).