N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide

C19H18BrN3O2 — CID 126373772

IUPACN-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)c3ccco3)c2C)cc1Br
InChIInChI=1S/C19H18BrN3O2/c1-12-6-7-16(10-17(12)20)23-13(2)9-15(14(23)3)11-21-22-19(24)18-5-4-8-25-18/h4-11H,1-3H3,(H,22,24)/b21-11-
InChIKeyDFOHOESZTXWRJS-NHDPSOOVSA-N
MW400.28 g/mol
LogP4.52
Rot. Bonds4

About N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide

N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide (PubChem CID 126373772) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
PubChem CID126373772
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC NameN-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
SMILESCc1ccc(-n2c(C)cc(/C=N\NC(=O)c3ccco3)c2C)cc1Br
InChIInChI=1S/C19H18BrN3O2/c1-12-6-7-16(10-17(12)20)23-13(2)9-15(14(23)3)11-21-22-19(24)18-5-4-8-25-18/h4-11H,1-3H3,(H,22,24)/b21-11-
InChIKeyDFOHOESZTXWRJS-NHDPSOOVSA-N
XLogP4.52
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]furan-2-carboxamide
CID 126002888
N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 878912
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
N-[(Z)-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126001402
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 21370610
5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 21370795
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126366967
N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide
CID 3937607
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658994
N-[(Z)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]furan-2-carboxamide
CID 9149292
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide
CID 126384417
5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375995

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?
The IUPAC name of N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide (CID 126373772) is N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide.
What is the SMILES notation for N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?
The canonical SMILES for N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide is Cc1ccc(-n2c(C)cc(/C=N\NC(=O)c3ccco3)c2C)cc1Br.
What is the InChIKey of N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?
The InChIKey is DFOHOESZTXWRJS-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-12-6-7-16(10-17(12)20)23-13(2)9-15(14(23)3)11-21-22-19(24)18-5-4-8-25-18/h4-11H,1-3H3,(H,22,24)/b21-11-.
What are the key properties of N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide has a molecular weight of 400.28 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126373772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).