1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide

C12H14N2O4 — CID 115172248

IUPAC1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide
SMILESCOc1cc(CNC(=O)C#N)cc(OC)c1OC
InChIInChI=1S/C12H14N2O4/c1-16-9-4-8(7-14-11(15)6-13)5-10(17-2)12(9)18-3/h4-5H,7H2,1-3H3,(H,14,15)
InChIKeyWMXXGNIPJUOBPI-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.85
Rot. Bonds5

About 1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide

1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide (PubChem CID 115172248) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide.

Molecular Properties

Compound Name1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide
PubChem CID115172248
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide
SMILESCOc1cc(CNC(=O)C#N)cc(OC)c1OC
InChIInChI=1S/C12H14N2O4/c1-16-9-4-8(7-14-11(15)6-13)5-10(17-2)12(9)18-3/h4-5H,7H2,1-3H3,(H,14,15)
InChIKeyWMXXGNIPJUOBPI-UHFFFAOYSA-N
XLogP0.85
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 61265652
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
1-cyano-N-[(4,5-dimethoxy-2-methylphenyl)methyl]formamide
CID 115172196
N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 521855
2-amino-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272316
4-(methylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 61273980
3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 17485942
2,3,4-trimethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 9483233
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
2-(cyclopropylmethylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 119691576
ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 8529703
1-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]formamide
CID 115172240

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide?
The IUPAC name of 1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide (CID 115172248) is 1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide.
What is the SMILES notation for 1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide?
The canonical SMILES for 1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide is COc1cc(CNC(=O)C#N)cc(OC)c1OC.
What is the InChIKey of 1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide?
The InChIKey is WMXXGNIPJUOBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-16-9-4-8(7-14-11(15)6-13)5-10(17-2)12(9)18-3/h4-5H,7H2,1-3H3,(H,14,15).
What are the key properties of 1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide?
1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide has a molecular weight of 250.25 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide is sourced from PubChem (CID 115172248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).