N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide

C23H24BrN3O3 — CID 3633990

IUPACN-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide
SMILESCc1cc(O)ccc1OC(C)C(=O)NN=Cc1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C23H24BrN3O3/c1-14-11-21(28)9-10-22(14)30-17(4)23(29)26-25-13-18-12-15(2)27(16(18)3)20-7-5-19(24)6-8-20/h5-13,17,28H,1-4H3,(H,26,29)
InChIKeyZNIJQUZOOTYDBQ-UHFFFAOYSA-N
MW470.37 g/mol
LogP4.79
Rot. Bonds6

About N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide

N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide (PubChem CID 3633990) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide
PubChem CID3633990
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC NameN-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide
SMILESCc1cc(O)ccc1OC(C)C(=O)NN=Cc1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C23H24BrN3O3/c1-14-11-21(28)9-10-22(14)30-17(4)23(29)26-25-13-18-12-15(2)27(16(18)3)20-7-5-19(24)6-8-20/h5-13,17,28H,1-4H3,(H,26,29)
InChIKeyZNIJQUZOOTYDBQ-UHFFFAOYSA-N
XLogP4.79
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 94837990
5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 126077273
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide
CID 94836482
propan-2-yl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 19061473
1-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3980909
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468
N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3377882
(2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide
CID 9153663
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94837222
5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375995
(2R)-2-(4-chloro-2-methylphenoxy)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]propanamide
CID 7036505
2-(4-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135659445

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide?
The IUPAC name of N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide (CID 3633990) is N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide.
What is the SMILES notation for N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide?
The canonical SMILES for N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide is Cc1cc(O)ccc1OC(C)C(=O)NN=Cc1cc(C)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide?
The InChIKey is ZNIJQUZOOTYDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-14-11-21(28)9-10-22(14)30-17(4)23(29)26-25-13-18-12-15(2)27(16(18)3)20-7-5-19(24)6-8-20/h5-13,17,28H,1-4H3,(H,26,29).
What are the key properties of N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide?
N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide has a molecular weight of 470.37 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-hydroxy-2-methylphenoxy)propanamide is sourced from PubChem (CID 3633990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).