N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide

C22H19N7O4 — CID 1079442

IUPACN-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESCc1cc(-c2ccc(C=NNC(=O)Cn3nnc(-c4ccccc4)n3)o2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C22H19N7O4/c1-14-10-18(19(29(31)32)11-15(14)2)20-9-8-17(33-20)12-23-24-21(30)13-28-26-22(25-27-28)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,24,30)
InChIKeyUTZGLOKUWUNPGB-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.28
Rot. Bonds7

About N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide

N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (PubChem CID 1079442) has the molecular formula C22H19N7O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
PubChem CID1079442
Molecular FormulaC22H19N7O4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC NameN-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESCc1cc(-c2ccc(C=NNC(=O)Cn3nnc(-c4ccccc4)n3)o2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C22H19N7O4/c1-14-10-18(19(29(31)32)11-15(14)2)20-9-8-17(33-20)12-23-24-21(30)13-28-26-22(25-27-28)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,24,30)
InChIKeyUTZGLOKUWUNPGB-UHFFFAOYSA-N
XLogP3.28
TPSA141.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6910728
2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 6896803
N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3886610
2-(5-phenyltetrazol-2-yl)-N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]acetamide
CID 8524097
N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 9391808
N-(benzylideneamino)-2-(5-phenyltetrazol-2-yl)acetamide
CID 568805
N-[(Z)-(4-methylphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7728239
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3449801
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6219660
N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline
CID 3980654
N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 26368133
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 21229755

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The IUPAC name of N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (CID 1079442) is N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The canonical SMILES for N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is Cc1cc(-c2ccc(C=NNC(=O)Cn3nnc(-c4ccccc4)n3)o2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The InChIKey is UTZGLOKUWUNPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4/c1-14-10-18(19(29(31)32)11-15(14)2)20-9-8-17(33-20)12-23-24-21(30)13-28-26-22(25-27-28)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,24,30).
What are the key properties of N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide has a molecular weight of 445.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is sourced from PubChem (CID 1079442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).