1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide

C13H16N2O3 — CID 115172516

IUPAC1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide
SMILESCOc1ccc(CCNC(=O)C#N)c(OC)c1C
InChIInChI=1S/C13H16N2O3/c1-9-11(17-2)5-4-10(13(9)18-3)6-7-15-12(16)8-14/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyQYNLFJASHIXAME-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.19
Rot. Bonds5

About 1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide

1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide (PubChem CID 115172516) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide.

Molecular Properties

Compound Name1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide
PubChem CID115172516
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide
SMILESCOc1ccc(CCNC(=O)C#N)c(OC)c1C
InChIInChI=1S/C13H16N2O3/c1-9-11(17-2)5-4-10(13(9)18-3)6-7-15-12(16)8-14/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyQYNLFJASHIXAME-UHFFFAOYSA-N
XLogP1.19
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[(2,4-dimethoxy-3-methylphenyl)methyl]acetamide
CID 115173101
1-cyclopentyl-3-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]urea
CID 110775953
N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110795779
N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]pyridine-3-carboxamide
CID 110789703
N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]oxolane-2-carboxamide
CID 110789686
2-(2,4-dimethoxy-3-methylphenyl)-N-(2-phenylethyl)acetamide
CID 110769821
1-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136159
2-[(2,4-dimethoxy-3-methylphenyl)methylamino]acetonitrile
CID 115131002
2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide
CID 117043515
1-ethyl-2,4-dimethoxy-3-methylbenzene
CID 524865
N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]propane-1-sulfonamide
CID 110789714
4-hydroxy-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butanamide
CID 115163104

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide?
The IUPAC name of 1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide (CID 115172516) is 1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide.
What is the SMILES notation for 1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide?
The canonical SMILES for 1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide is COc1ccc(CCNC(=O)C#N)c(OC)c1C.
What is the InChIKey of 1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide?
The InChIKey is QYNLFJASHIXAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-11(17-2)5-4-10(13(9)18-3)6-7-15-12(16)8-14/h4-5H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide?
1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide has a molecular weight of 248.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide is sourced from PubChem (CID 115172516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).