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

C19H17N7O — CID 169343077

IUPAC2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2ccccc2NC=C(C#N)c2nn[nH]n2)c1C
InChIInChI=1S/C19H17N7O/c1-12-6-5-9-16(13(12)2)22-19(27)15-7-3-4-8-17(15)21-11-14(10-20)18-23-25-26-24-18/h3-9,11,21H,1-2H3,(H,22,27)(H,23,24,25,26)
InChIKeyKKQFPDODMQSJAS-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.05
Rot. Bonds5

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

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide (PubChem CID 169343077) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide.

Molecular Properties

Compound Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide
PubChem CID169343077
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2ccccc2NC=C(C#N)c2nn[nH]n2)c1C
InChIInChI=1S/C19H17N7O/c1-12-6-5-9-16(13(12)2)22-19(27)15-7-3-4-8-17(15)21-11-14(10-20)18-23-25-26-24-18/h3-9,11,21H,1-2H3,(H,22,27)(H,23,24,25,26)
InChIKeyKKQFPDODMQSJAS-UHFFFAOYSA-N
XLogP3.05
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(3-methoxyphenyl)benzamide
CID 169343294
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
CID 169347036
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate
CID 169343746
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide
CID 169343082
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169343846
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide
CID 169343133
3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345516
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169342731
3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342279

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide?
The IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide (CID 169343077) is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide.
What is the SMILES notation for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide?
The canonical SMILES for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide is Cc1cccc(NC(=O)c2ccccc2NC=C(C#N)c2nn[nH]n2)c1C.
What is the InChIKey of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide?
The InChIKey is KKQFPDODMQSJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c1-12-6-5-9-16(13(12)2)22-19(27)15-7-3-4-8-17(15)21-11-14(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 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide?
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide has a molecular weight of 359.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,3-dimethylphenyl)benzamide is sourced from PubChem (CID 169343077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).