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

C15H17N7O — CID 169343475

IUPAC3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C15H17N7O/c1-3-22(4-2)15(23)11-6-5-7-13(8-11)17-10-12(9-16)14-18-20-21-19-14/h5-8,10,17H,3-4H2,1-2H3,(H,18,19,20,21)
InChIKeyZERJHWASFXWLKD-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.66
Rot. Bonds6

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

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide (PubChem CID 169343475) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
PubChem CID169343475
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C15H17N7O/c1-3-22(4-2)15(23)11-6-5-7-13(8-11)17-10-12(9-16)14-18-20-21-19-14/h5-8,10,17H,3-4H2,1-2H3,(H,18,19,20,21)
InChIKeyZERJHWASFXWLKD-UHFFFAOYSA-N
XLogP1.66
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dicyanoethenylamino)-N,N-diethylbenzamide
CID 17194664
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide
CID 169343133
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169342731
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]pentanamide
CID 169345200
methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
CID 169342777
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243
3-[3-(2-methyltetrazol-5-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343159
3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
CID 169344039
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342388
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,5-dimethoxyphenyl)benzamide
CID 169347008

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide (CID 169343475) is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=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,N-diethylbenzamide?
The InChIKey is ZERJHWASFXWLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O/c1-3-22(4-2)15(23)11-6-5-7-13(8-11)17-10-12(9-16)14-18-20-21-19-14/h5-8,10,17H,3-4H2,1-2H3,(H,18,19,20,21).
What are the key properties of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide?
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide has a molecular weight of 311.35 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 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,N-diethylbenzamide is sourced from PubChem (CID 169343475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).