N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide

C26H25Br2FN2O4 — CID 166345329

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide
SMILESCOc1cc(Br)c(CNC(=O)C(=O)NC(CCc2ccccc2)c2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C26H25Br2FN2O4/c1-34-23-13-18(19(27)14-24(23)35-2)15-30-25(32)26(33)31-22(11-8-16-6-4-3-5-7-16)17-9-10-21(29)20(28)12-17/h3-7,9-10,12-14,22H,8,11,15H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyYPRCKBLVLOGJAM-UHFFFAOYSA-N
MW608.30 g/mol
LogP5.47
Rot. Bonds9

About N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide (PubChem CID 166345329) has the molecular formula C26H25Br2FN2O4 and a molecular weight of 608.30 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide
PubChem CID166345329
Molecular FormulaC26H25Br2FN2O4
Molecular Weight608.30 g/mol
Exact Mass606.02
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide
SMILESCOc1cc(Br)c(CNC(=O)C(=O)NC(CCc2ccccc2)c2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C26H25Br2FN2O4/c1-34-23-13-18(19(27)14-24(23)35-2)15-30-25(32)26(33)31-22(11-8-16-6-4-3-5-7-16)17-9-10-21(29)20(28)12-17/h3-7,9-10,12-14,22H,8,11,15H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyYPRCKBLVLOGJAM-UHFFFAOYSA-N
XLogP5.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.30
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea
CID 86883261
1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 167920826
2-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 120668226
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66534366
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)acetamide
CID 55652673
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 43769191
2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 9211024
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9427335
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 66535562
2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027057
2-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]pentanamide
CID 119316740
N'-[1-(4-ethylphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 108511080

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide (CID 166345329) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide is COc1cc(Br)c(CNC(=O)C(=O)NC(CCc2ccccc2)c2ccc(F)c(Br)c2)cc1OC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide?
The InChIKey is YPRCKBLVLOGJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Br2FN2O4/c1-34-23-13-18(19(27)14-24(23)35-2)15-30-25(32)26(33)31-22(11-8-16-6-4-3-5-7-16)17-9-10-21(29)20(28)12-17/h3-7,9-10,12-14,22H,8,11,15H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide has a molecular weight of 608.30 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide is sourced from PubChem (CID 166345329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).