3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide

C19H17N7O — CID 169343133

IUPAC3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide
SMILESCc1cccc(C)c1NC(=O)c1cccc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C19H17N7O/c1-12-5-3-6-13(2)17(12)22-19(27)14-7-4-8-16(9-14)21-11-15(10-20)18-23-25-26-24-18/h3-9,11,21H,1-2H3,(H,22,27)(H,23,24,25,26)
InChIKeyMIVSYUXHUIQUIP-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.05
Rot. Bonds5

About 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide (PubChem CID 169343133) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide.

Molecular Properties

Compound Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide
PubChem CID169343133
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide
SMILESCc1cccc(C)c1NC(=O)c1cccc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C19H17N7O/c1-12-5-3-6-13(2)17(12)22-19(27)14-7-4-8-16(9-14)21-11-15(10-20)18-23-25-26-24-18/h3-9,11,21H,1-2H3,(H,22,27)(H,23,24,25,26)
InChIKeyMIVSYUXHUIQUIP-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

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-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide
CID 169347008
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]pentanamide
CID 169345200
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342388
methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
CID 169342777
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-2-phenylacetamide
CID 169343177
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]furan-2-carboxamide
CID 169343785
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide?
The IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide (CID 169343133) is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide.
What is the SMILES notation for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide?
The canonical SMILES for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide is Cc1cccc(C)c1NC(=O)c1cccc(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide?
The InChIKey is MIVSYUXHUIQUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c1-12-5-3-6-13(2)17(12)22-19(27)14-7-4-8-16(9-14)21-11-15(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-(2,6-dimethylphenyl)benzamide?
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-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 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide is sourced from PubChem (CID 169343133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).