N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide

C21H28N4O2 — CID 2272672

IUPACN-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
SMILESCc1cccc(C)c1-n1c(C)cc(C=NNC(=O)C(=O)NC(C)(C)C)c1C
InChIInChI=1S/C21H28N4O2/c1-13-9-8-10-14(2)18(13)25-15(3)11-17(16(25)4)12-22-24-20(27)19(26)23-21(5,6)7/h8-12H,1-7H3,(H,23,26)(H,24,27)
InChIKeyFGDLKMHPRVTBFR-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.08
Rot. Bonds3

About N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide

N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide (PubChem CID 2272672) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
PubChem CID2272672
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
SMILESCc1cccc(C)c1-n1c(C)cc(C=NNC(=O)C(=O)NC(C)(C)C)c1C
InChIInChI=1S/C21H28N4O2/c1-13-9-8-10-14(2)18(13)25-15(3)11-17(16(25)4)12-22-24-20(27)19(26)23-21(5,6)7/h8-12H,1-7H3,(H,23,26)(H,24,27)
InChIKeyFGDLKMHPRVTBFR-UHFFFAOYSA-N
XLogP3.08
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide
CID 94836482
N-(3-chlorophenyl)-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 132910868
N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94837198
2-cyano-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850902
N'-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 94836711
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850817
N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3567003
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94837211
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 94833409
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94837674
N-(4-bromophenyl)-N'-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]oxamide
CID 3734442
N'-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836782

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The IUPAC name of N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide (CID 2272672) is N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide.
What is the SMILES notation for N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The canonical SMILES for N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide is Cc1cccc(C)c1-n1c(C)cc(C=NNC(=O)C(=O)NC(C)(C)C)c1C.
What is the InChIKey of N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The InChIKey is FGDLKMHPRVTBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-13-9-8-10-14(2)18(13)25-15(3)11-17(16(25)4)12-22-24-20(27)19(26)23-21(5,6)7/h8-12H,1-7H3,(H,23,26)(H,24,27).
What are the key properties of N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide has a molecular weight of 368.48 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide is sourced from PubChem (CID 2272672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).