[5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium

C18H24BrN4O2+ — CID 135839881

IUPAC[5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N/NC(=O)c2cc(Br)c[nH]2)ccc1O
InChIInChI=1S/C18H23BrN4O2/c1-4-23(5-2)11-14-8-13(6-7-17(14)24)12(3)21-22-18(25)16-9-15(19)10-20-16/h6-10,20,24H,4-5,11H2,1-3H3,(H,22,25)/p+1/b21-12+
InChIKeyBDFVPBZIWDSYLU-CIAFOILYSA-O
MW408.32 g/mol
LogP2.06
Rot. Bonds7

About [5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium

[5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium (PubChem CID 135839881) has the molecular formula C18H24BrN4O2+ and a molecular weight of 408.32 g/mol. Its IUPAC name is [5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium.

Molecular Properties

Compound Name[5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
PubChem CID135839881
Molecular FormulaC18H24BrN4O2+
Molecular Weight408.32 g/mol
Exact Mass407.11
IUPAC Name[5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N/NC(=O)c2cc(Br)c[nH]2)ccc1O
InChIInChI=1S/C18H23BrN4O2/c1-4-23(5-2)11-14-8-13(6-7-17(14)24)12(3)21-22-18(25)16-9-15(19)10-20-16/h6-10,20,24H,4-5,11H2,1-3H3,(H,22,25)/p+1/b21-12+
InChIKeyBDFVPBZIWDSYLU-CIAFOILYSA-O
XLogP2.06
TPSA81.92 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135839877
4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982702
4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135846609
diethyl-[[5-[(Z)-N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl]azanium
CID 9016644
diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium
CID 135776889
4-bromo-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982528
4-bromo-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982536
diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium
CID 9359284
4-bromo-N-[(Z)-1-thiophen-2-ylethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982662
[5-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
CID 135588219
diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium
CID 9075338
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium
CID 9014892

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium?
The IUPAC name of [5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium (CID 135839881) is [5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium.
What is the SMILES notation for [5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium?
The canonical SMILES for [5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium is CC[NH+](CC)Cc1cc(/C(C)=N/NC(=O)c2cc(Br)c[nH]2)ccc1O.
What is the InChIKey of [5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium?
The InChIKey is BDFVPBZIWDSYLU-CIAFOILYSA-O. The full InChI is InChI=1S/C18H23BrN4O2/c1-4-23(5-2)11-14-8-13(6-7-17(14)24)12(3)21-22-18(25)16-9-15(19)10-20-16/h6-10,20,24H,4-5,11H2,1-3H3,(H,22,25)/p+1/b21-12+.
What are the key properties of [5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium?
[5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium has a molecular weight of 408.32 g/mol, XLogP of 2.06, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium is sourced from PubChem (CID 135839881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).