N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide

C15H17N7O — CID 169344790

IUPACN-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide
SMILESCC(=O)Nc1c(C)cc(C)c(NC=C(C#N)c2nn[nH]n2)c1C
InChIInChI=1S/C15H17N7O/c1-8-5-9(2)14(18-11(4)23)10(3)13(8)17-7-12(6-16)15-19-21-22-20-15/h5,7,17H,1-4H3,(H,18,23)(H,19,20,21,22)
InChIKeyIRNSCFZGRLXHIE-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.06
Rot. Bonds4

About N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide

N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide (PubChem CID 169344790) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide
PubChem CID169344790
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC NameN-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide
SMILESCC(=O)Nc1c(C)cc(C)c(NC=C(C#N)c2nn[nH]n2)c1C
InChIInChI=1S/C15H17N7O/c1-8-5-9(2)14(18-11(4)23)10(3)13(8)17-7-12(6-16)15-19-21-22-20-15/h5,7,17H,1-4H3,(H,18,23)(H,19,20,21,22)
InChIKeyIRNSCFZGRLXHIE-UHFFFAOYSA-N
XLogP2.06
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.06
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

3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid
CID 169344018
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 51539224
6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169343904
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide
CID 169343133
3-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343092
3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343708
3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 67885444

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide?
The IUPAC name of N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide (CID 169344790) is N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide.
What is the SMILES notation for N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide?
The canonical SMILES for N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide is CC(=O)Nc1c(C)cc(C)c(NC=C(C#N)c2nn[nH]n2)c1C.
What is the InChIKey of N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide?
The InChIKey is IRNSCFZGRLXHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O/c1-8-5-9(2)14(18-11(4)23)10(3)13(8)17-7-12(6-16)15-19-21-22-20-15/h5,7,17H,1-4H3,(H,18,23)(H,19,20,21,22).
What are the key properties of N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide?
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide has a molecular weight of 311.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide is sourced from PubChem (CID 169344790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).