3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide

C12H13N3O3 — CID 168521072

IUPAC3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(OC)c(NC(=O)CC#N)c1
InChIInChI=1S/C12H13N3O3/c1-14-12(17)8-3-4-10(18-2)9(7-8)15-11(16)5-6-13/h3-4,7H,5H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyITHIQYJQLMRNEM-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.91
Rot. Bonds4

About 3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide

3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide (PubChem CID 168521072) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide
PubChem CID168521072
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(OC)c(NC(=O)CC#N)c1
InChIInChI=1S/C12H13N3O3/c1-14-12(17)8-3-4-10(18-2)9(7-8)15-11(16)5-6-13/h3-4,7H,5H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyITHIQYJQLMRNEM-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

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Related Compounds

4-methoxy-3-[3-(4-methoxyphenyl)propanoylamino]-N-methylbenzamide
CID 87001806
4-methoxy-3-[(3-methoxybenzoyl)amino]-N-methylbenzamide
CID 87001832
3-[[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]amino]-4-methoxy-N-methylbenzamide
CID 87029453
1-[2-[2-methoxy-5-(methylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 56816635
2-cyano-N-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]acetamide
CID 168522709
4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
N-(3-chloro-4-methoxyphenyl)-2-cyanoacetamide
CID 3854691
N-[2-[(2-cyanoacetyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 108537248
4-[[2-methoxy-5-(methylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672574
2-cyano-N-(3-ethyl-4-methoxyphenyl)acetamide
CID 115172874
4-methoxy-3-[[2-(methylamino)acetyl]amino]benzamide
CID 43713844
4-chloro-N-[2-methoxy-5-(methylcarbamoyl)phenyl]-1H-pyrrole-2-carboxamide
CID 87045785

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide?
The IUPAC name of 3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide (CID 168521072) is 3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide is CNC(=O)c1ccc(OC)c(NC(=O)CC#N)c1.
What is the InChIKey of 3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide?
The InChIKey is ITHIQYJQLMRNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-14-12(17)8-3-4-10(18-2)9(7-8)15-11(16)5-6-13/h3-4,7H,5H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide?
3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide 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 3-[(2-cyanoacetyl)amino]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 168521072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).