N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide

C23H31BrN4O2 — CID 137129819

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide
SMILESCC(C)c1ccc(CN(C)CCN(C)CC(=O)N/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C23H31BrN4O2/c1-17(2)19-7-5-18(6-8-19)15-27(3)11-12-28(4)16-23(30)26-25-14-20-13-21(24)9-10-22(20)29/h5-10,13-14,17,29H,11-12,15-16H2,1-4H3,(H,26,30)/b25-14+
InChIKeyRMGMPXZKGVBQAH-AFUMVMLFSA-N
MW475.43 g/mol
LogP3.79
Rot. Bonds10

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide (PubChem CID 137129819) has the molecular formula C23H31BrN4O2 and a molecular weight of 475.43 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide
PubChem CID137129819
Molecular FormulaC23H31BrN4O2
Molecular Weight475.43 g/mol
Exact Mass474.16
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide
SMILESCC(C)c1ccc(CN(C)CCN(C)CC(=O)N/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C23H31BrN4O2/c1-17(2)19-7-5-18(6-8-19)15-27(3)11-12-28(4)16-23(30)26-25-14-20-13-21(24)9-10-22(20)29/h5-10,13-14,17,29H,11-12,15-16H2,1-4H3,(H,26,30)/b25-14+
InChIKeyRMGMPXZKGVBQAH-AFUMVMLFSA-N
XLogP3.79
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-2-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135501759
N'-[(1E)-(5-bromo-2-hydroxyphenyl)methylene]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetohydrazide
CID 135497926
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]acetamide
CID 145963866
N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-2-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]acetamide
CID 145967077
2-(4-Benzyl-1-piperazinyl)-N'-(5-bromo-2-methoxybenzylidene)acetohydrazide
CID 6867746
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 136510243
1-[3-(5-Bromo-2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71458338
US10196346, Example 17
CID 137129829
US10196346, Example 25
CID 137129820
2-(4-benzylpiperazin-1-yl)-N'-[(E)-(5-bromo-2-methoxyphenyl)methylidene]acetohydrazide
CID 5515015
N-(2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-2-oxoethyl)-2-methylbenzamide
CID 135607178
2-(4-Benzyl-1-piperazinyl)-N'-(5-bromo-2-hydroxybenzylidene)acetohydrazide
CID 135810901

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide (CID 137129819) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide is CC(C)c1ccc(CN(C)CCN(C)CC(=O)N/N=C/c2cc(Br)ccc2O)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide?
The InChIKey is RMGMPXZKGVBQAH-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H31BrN4O2/c1-17(2)19-7-5-18(6-8-19)15-27(3)11-12-28(4)16-23(30)26-25-14-20-13-21(24)9-10-22(20)29/h5-10,13-14,17,29H,11-12,15-16H2,1-4H3,(H,26,30)/b25-14+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide has a molecular weight of 475.43 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]ethyl]amino]acetamide is sourced from PubChem (CID 137129819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).