5-acetamido-N-(cyanomethyl)-2-methoxybenzamide

C12H13N3O3 — CID 82479761

IUPAC5-acetamido-N-(cyanomethyl)-2-methoxybenzamide
SMILESCOc1ccc(NC(C)=O)cc1C(=O)NCC#N
InChIInChI=1S/C12H13N3O3/c1-8(16)15-9-3-4-11(18-2)10(7-9)12(17)14-6-5-13/h3-4,7H,6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyBUIOFWQLSLHWQU-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.91
Rot. Bonds4

About 5-acetamido-N-(cyanomethyl)-2-methoxybenzamide

5-acetamido-N-(cyanomethyl)-2-methoxybenzamide (PubChem CID 82479761) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-acetamido-N-(cyanomethyl)-2-methoxybenzamide.

Molecular Properties

Compound Name5-acetamido-N-(cyanomethyl)-2-methoxybenzamide
PubChem CID82479761
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-acetamido-N-(cyanomethyl)-2-methoxybenzamide
SMILESCOc1ccc(NC(C)=O)cc1C(=O)NCC#N
InChIInChI=1S/C12H13N3O3/c1-8(16)15-9-3-4-11(18-2)10(7-9)12(17)14-6-5-13/h3-4,7H,6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyBUIOFWQLSLHWQU-UHFFFAOYSA-N
XLogP0.91
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetamido-N-(4-cyanophenyl)-2-methoxybenzamide
CID 110764577
5-acetamido-N-benzyl-2-methoxybenzamide
CID 110764462
5-acetamido-N-[2-[3-[[2-[3-[[2-(3-carbamoyl-4-methoxyanilino)-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]-2-methoxybenzamide
CID 131994831
N-[3-(2-bromoacetyl)-4-methoxyphenyl]acetamide
CID 82489606
5-acetamido-2-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 110764476
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
N-(cyanomethyl)-4-methoxy-2,3-dimethylbenzamide
CID 82472071
5-acetamido-N-cycloheptyl-2-methoxybenzamide
CID 110764502
N-(4-acetamidophenyl)-5-fluoro-2-methoxybenzamide
CID 31063829
N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide
CID 90577284
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-methoxybenzamide
CID 90551553
N-[3-(hydroxymethyl)-4-methoxyphenyl]acetamide
CID 82469130

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-(cyanomethyl)-2-methoxybenzamide?
The IUPAC name of 5-acetamido-N-(cyanomethyl)-2-methoxybenzamide (CID 82479761) is 5-acetamido-N-(cyanomethyl)-2-methoxybenzamide.
What is the SMILES notation for 5-acetamido-N-(cyanomethyl)-2-methoxybenzamide?
The canonical SMILES for 5-acetamido-N-(cyanomethyl)-2-methoxybenzamide is COc1ccc(NC(C)=O)cc1C(=O)NCC#N.
What is the InChIKey of 5-acetamido-N-(cyanomethyl)-2-methoxybenzamide?
The InChIKey is BUIOFWQLSLHWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(16)15-9-3-4-11(18-2)10(7-9)12(17)14-6-5-13/h3-4,7H,6H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 5-acetamido-N-(cyanomethyl)-2-methoxybenzamide?
5-acetamido-N-(cyanomethyl)-2-methoxybenzamide has a molecular weight of 247.25 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-(cyanomethyl)-2-methoxybenzamide is sourced from PubChem (CID 82479761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).