N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide

C18H19Br2N3O4 — CID 142086307

IUPACN'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide
SMILESCNc1ccc(Oc2c(Br)cc(NC(=O)C(=O)NCCO)cc2Br)cc1C
InChIInChI=1S/C18H19Br2N3O4/c1-10-7-12(3-4-15(10)21-2)27-16-13(19)8-11(9-14(16)20)23-18(26)17(25)22-5-6-24/h3-4,7-9,21,24H,5-6H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyPEKPGJBABYYYAT-UHFFFAOYSA-N
MW501.18 g/mol
LogP3.40
Rot. Bonds6

About N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide

N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide (PubChem CID 142086307) has the molecular formula C18H19Br2N3O4 and a molecular weight of 501.18 g/mol. Its IUPAC name is N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide.

Molecular Properties

Compound NameN'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide
PubChem CID142086307
Molecular FormulaC18H19Br2N3O4
Molecular Weight501.18 g/mol
Exact Mass498.97
IUPAC NameN'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide
SMILESCNc1ccc(Oc2c(Br)cc(NC(=O)C(=O)NCCO)cc2Br)cc1C
InChIInChI=1S/C18H19Br2N3O4/c1-10-7-12(3-4-15(10)21-2)27-16-13(19)8-11(9-14(16)20)23-18(26)17(25)22-5-6-24/h3-4,7-9,21,24H,5-6H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyPEKPGJBABYYYAT-UHFFFAOYSA-N
XLogP3.40
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.18
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-N'-(4-iodo-2-methylphenyl)oxamide
CID 108516391
N'-(3-bromo-4-methylphenyl)-N-(2-methoxyethyl)oxamide
CID 108984242
1-(2-hydroxyethyl)-3-(2-methyl-4-propoxyphenyl)urea
CID 47326596
N-(2-hydroxyethyl)-N'-(4-propoxyphenyl)oxamide
CID 124624780
N'-(4-bromo-3-methylphenyl)-N-(5-hydroxypentyl)oxamide
CID 108525873
1-(2-hydroxyethyl)-3-(2-methyl-4-phenylmethoxyphenyl)urea
CID 111424849
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030095
N-(3-bromo-4-methylphenyl)-N'-(2,4-dimethylphenyl)oxamide
CID 108986806
1-(3-hydroxypropyl)-3-(4-methoxy-2-methylphenyl)urea
CID 110933093
N'-(3,5-dimethylphenyl)-N-(3-methoxypropyl)oxamide
CID 2273691
N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide
CID 47148089
N'-(4-bromo-2-methylphenyl)-N-(4-methoxyphenyl)oxamide
CID 108502691

Frequently Asked Questions

What is the IUPAC name of N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide?
The IUPAC name of N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide (CID 142086307) is N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide.
What is the SMILES notation for N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide?
The canonical SMILES for N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide is CNc1ccc(Oc2c(Br)cc(NC(=O)C(=O)NCCO)cc2Br)cc1C.
What is the InChIKey of N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide?
The InChIKey is PEKPGJBABYYYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2N3O4/c1-10-7-12(3-4-15(10)21-2)27-16-13(19)8-11(9-14(16)20)23-18(26)17(25)22-5-6-24/h3-4,7-9,21,24H,5-6H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide?
N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide has a molecular weight of 501.18 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,5-dibromo-4-[3-methyl-4-(methylamino)phenoxy]phenyl]-N-(2-hydroxyethyl)oxamide is sourced from PubChem (CID 142086307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).