N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide

C16H15N5O2 — CID 168607620

IUPACN-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
SMILESCOCCNC(=O)c1ccc(NC(C#N)=C(C#N)C#N)c(C)c1
InChIInChI=1S/C16H15N5O2/c1-11-7-12(16(22)20-5-6-23-2)3-4-14(11)21-15(10-19)13(8-17)9-18/h3-4,7,21H,5-6H2,1-2H3,(H,20,22)
InChIKeyCROZKQUQTFRFEM-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.61
Rot. Bonds6

About N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide

N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide (PubChem CID 168607620) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
PubChem CID168607620
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC NameN-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
SMILESCOCCNC(=O)c1ccc(NC(C#N)=C(C#N)C#N)c(C)c1
InChIInChI=1S/C16H15N5O2/c1-11-7-12(16(22)20-5-6-23-2)3-4-14(11)21-15(10-19)13(8-17)9-18/h3-4,7,21H,5-6H2,1-2H3,(H,20,22)
InChIKeyCROZKQUQTFRFEM-UHFFFAOYSA-N
XLogP1.61
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-4-methyl-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168606703
N-ethyl-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbenzamide;hydrochloride
CID 119714198
4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide
CID 72923693
2-[[3-methyl-4-(methylamino)benzoyl]amino]ethyl carbamate
CID 83214863
2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid
CID 168609446
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
1-(2,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 5054028
3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
CID 59900568
4-(2,2-dicyanoethenylamino)-3-methyl-N-propylbenzamide
CID 168542026
N-[2-(2-methoxyethylcarbamoyl)phenyl]-3,4-dimethylbenzamide
CID 100592155
1-(4-hydroxy-2-methylphenyl)-3-(2-methoxyethyl)urea
CID 108890504
4-hydroxy-N-[3-(2-methoxyethylamino)-3-oxopropyl]-3-methylbenzamide
CID 103956667

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide?
The IUPAC name of N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide (CID 168607620) is N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide?
The canonical SMILES for N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide is COCCNC(=O)c1ccc(NC(C#N)=C(C#N)C#N)c(C)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide?
The InChIKey is CROZKQUQTFRFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-11-7-12(16(22)20-5-6-23-2)3-4-14(11)21-15(10-19)13(8-17)9-18/h3-4,7,21H,5-6H2,1-2H3,(H,20,22).
What are the key properties of N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide?
N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide has a molecular weight of 309.33 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-methyl-4-(1,2,2-tricyanoethenylamino)benzamide is sourced from PubChem (CID 168607620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).