N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide

C19H23BrN4O2 — CID 94836482

IUPACN'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)NC(C)(C)C)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN4O2/c1-12-10-14(11-21-23-18(26)17(25)22-19(3,4)5)13(2)24(12)16-8-6-15(20)7-9-16/h6-11H,1-5H3,(H,22,25)(H,23,26)/b21-11-
InChIKeyGNLKYESANWFKAU-NHDPSOOVSA-N
MW419.32 g/mol
LogP3.22
Rot. Bonds3

About N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide

N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide (PubChem CID 94836482) has the molecular formula C19H23BrN4O2 and a molecular weight of 419.32 g/mol. Its IUPAC name is N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide
PubChem CID94836482
Molecular FormulaC19H23BrN4O2
Molecular Weight419.32 g/mol
Exact Mass418.10
IUPAC NameN'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)NC(C)(C)C)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN4O2/c1-12-10-14(11-21-23-18(26)17(25)22-19(3,4)5)13(2)24(12)16-8-6-15(20)7-9-16/h6-11H,1-5H3,(H,22,25)(H,23,26)/b21-11-
InChIKeyGNLKYESANWFKAU-NHDPSOOVSA-N
XLogP3.22
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.22
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-tert-butyl-N'-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 2272672
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94837222
5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 126077273
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468
N-(4-bromophenyl)-N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836948
N-(4-bromophenyl)-N'-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]oxamide
CID 3734442
(2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 94837990
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 126397310
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 94833409
N'-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 94863609
4-[3-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133240781
N-(4-bromophenyl)-N'-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 5154206

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide?
The IUPAC name of N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide (CID 94836482) is N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide.
What is the SMILES notation for N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide?
The canonical SMILES for N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide is Cc1cc(/C=N\NC(=O)C(=O)NC(C)(C)C)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide?
The InChIKey is GNLKYESANWFKAU-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H23BrN4O2/c1-12-10-14(11-21-23-18(26)17(25)22-19(3,4)5)13(2)24(12)16-8-6-15(20)7-9-16/h6-11H,1-5H3,(H,22,25)(H,23,26)/b21-11-.
What are the key properties of N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide?
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide has a molecular weight of 419.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide is sourced from PubChem (CID 94836482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).