N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide

C12H14N2O2 — CID 82472071

IUPACN-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide
SMILESCOc1ccc(C(=O)NCC#N)c(C)c1C
InChIInChI=1S/C12H14N2O2/c1-8-9(2)11(16-3)5-4-10(8)12(15)14-7-6-13/h4-5H,7H2,1-3H3,(H,14,15)
InChIKeyYPVWHMWINQDRJU-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.57
Rot. Bonds3

About N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide

N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide (PubChem CID 82472071) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide
PubChem CID82472071
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC NameN-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide
SMILESCOc1ccc(C(=O)NCC#N)c(C)c1C
InChIInChI=1S/C12H14N2O2/c1-8-9(2)11(16-3)5-4-10(8)12(15)14-7-6-13/h4-5H,7H2,1-3H3,(H,14,15)
InChIKeyYPVWHMWINQDRJU-UHFFFAOYSA-N
XLogP1.57
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-4-methoxy-2,3-dimethylbenzamide
CID 110763188
4-methoxy-2,3-dimethyl-N-prop-2-enylbenzamide
CID 110763144
N-(3-amino-2-methylpropyl)-4-methoxy-2,3-dimethylbenzamide
CID 115271620
5-acetamido-N-(cyanomethyl)-2-methoxybenzamide
CID 82479761
N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide
CID 55023434
4-methoxy-2,3-dimethyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 115271837
4-methoxy-2,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110763175
2,4-dimethoxy-3-methyl-N-(2-methylpropyl)benzamide
CID 110763321
N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide
CID 62667011
N-(3-hydroxypropyl)-2,4-dimethoxy-3-methylbenzamide
CID 98016459
2,4-dimethoxy-3-methyl-N-prop-2-enylbenzamide
CID 110763319
2-amino-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 82281637

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide?
The IUPAC name of N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide (CID 82472071) is N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide?
The canonical SMILES for N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide is COc1ccc(C(=O)NCC#N)c(C)c1C.
What is the InChIKey of N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide?
The InChIKey is YPVWHMWINQDRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8-9(2)11(16-3)5-4-10(8)12(15)14-7-6-13/h4-5H,7H2,1-3H3,(H,14,15).
What are the key properties of N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide?
N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide has a molecular weight of 218.26 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide is sourced from PubChem (CID 82472071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).