3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide

C19H17N7O3 — CID 169347008

IUPAC3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2cccc(NC=C(C#N)c3nn[nH]n3)c2)c1
InChIInChI=1S/C19H17N7O3/c1-28-15-6-7-17(29-2)16(9-15)22-19(27)12-4-3-5-14(8-12)21-11-13(10-20)18-23-25-26-24-18/h3-9,11,21H,1-2H3,(H,22,27)(H,23,24,25,26)
InChIKeyJPRAJPVOAGPKHO-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.45
Rot. Bonds7

About 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide (PubChem CID 169347008) has the molecular formula C19H17N7O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide
PubChem CID169347008
Molecular FormulaC19H17N7O3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2cccc(NC=C(C#N)c3nn[nH]n3)c2)c1
InChIInChI=1S/C19H17N7O3/c1-28-15-6-7-17(29-2)16(9-15)22-19(27)12-4-3-5-14(8-12)21-11-13(10-20)18-23-25-26-24-18/h3-9,11,21H,1-2H3,(H,22,27)(H,23,24,25,26)
InChIKeyJPRAJPVOAGPKHO-UHFFFAOYSA-N
XLogP2.45
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)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

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide
CID 169343133
N-(3-chlorophenyl)-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
CID 169346329
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169342731
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(3-methoxyphenyl)benzamide
CID 169343294
N-(2,5-dimethoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168610870
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475
N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide
CID 168543244
methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
CID 169342777
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide?
The IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide (CID 169347008) is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide?
The canonical SMILES for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide is COc1ccc(OC)c(NC(=O)c2cccc(NC=C(C#N)c3nn[nH]n3)c2)c1.
What is the InChIKey of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide?
The InChIKey is JPRAJPVOAGPKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3/c1-28-15-6-7-17(29-2)16(9-15)22-19(27)12-4-3-5-14(8-12)21-11-13(10-20)18-23-25-26-24-18/h3-9,11,21H,1-2H3,(H,22,27)(H,23,24,25,26).
What are the key properties of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide?
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide has a molecular weight of 391.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide is sourced from PubChem (CID 169347008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).