N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide

C15H17N7O — CID 169347036

IUPACN-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C15H17N7O/c1-3-10(2)18-15(23)12-6-4-5-7-13(12)17-9-11(8-16)14-19-21-22-20-14/h4-7,9-10,17H,3H2,1-2H3,(H,18,23)(H,19,20,21,22)
InChIKeyOULFKDWFJDOCTG-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.70
Rot. Bonds6

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

N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide (PubChem CID 169347036) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
PubChem CID169347036
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC NameN-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C15H17N7O/c1-3-10(2)18-15(23)12-6-4-5-7-13(12)17-9-11(8-16)14-19-21-22-20-14/h4-7,9-10,17H,3H2,1-2H3,(H,18,23)(H,19,20,21,22)
InChIKeyOULFKDWFJDOCTG-UHFFFAOYSA-N
XLogP1.70
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.70
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-cyclooctylbenzamide
CID 169343082
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(3-methoxyphenyl)benzamide
CID 169343294
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate
CID 169343746
3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344140
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169343846
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid
CID 169346232
3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342822
3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343338
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide?
The IUPAC name of N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide (CID 169347036) is N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide?
The canonical SMILES for N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide is CCC(C)NC(=O)c1ccccc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide?
The InChIKey is OULFKDWFJDOCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O/c1-3-10(2)18-15(23)12-6-4-5-7-13(12)17-9-11(8-16)14-19-21-22-20-14/h4-7,9-10,17H,3H2,1-2H3,(H,18,23)(H,19,20,21,22).
What are the key properties of N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide?
N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide has a molecular weight of 311.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide is sourced from PubChem (CID 169347036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).