N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide

C27H30BrN3O3 — CID 166324955

IUPACN'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)C(=O)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C27H30BrN3O3/c1-31(16-27-13-17-9-18(14-27)11-19(10-17)15-27)26(34)25(33)30-23-4-2-3-22(12-23)29-24(32)20-5-7-21(28)8-6-20/h2-8,12,17-19H,9-11,13-16H2,1H3,(H,29,32)(H,30,33)
InChIKeyHCJSJLILYFLDAN-UHFFFAOYSA-N
MW524.46 g/mol
LogP5.31
Rot. Bonds5

About N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide

N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide (PubChem CID 166324955) has the molecular formula C27H30BrN3O3 and a molecular weight of 524.46 g/mol. Its IUPAC name is N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide.

Molecular Properties

Compound NameN'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide
PubChem CID166324955
Molecular FormulaC27H30BrN3O3
Molecular Weight524.46 g/mol
Exact Mass523.15
IUPAC NameN'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)C(=O)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C27H30BrN3O3/c1-31(16-27-13-17-9-18(14-27)11-19(10-17)15-27)26(34)25(33)30-23-4-2-3-22(12-23)29-24(32)20-5-7-21(28)8-6-20/h2-8,12,17-19H,9-11,13-16H2,1H3,(H,29,32)(H,30,33)
InChIKeyHCJSJLILYFLDAN-UHFFFAOYSA-N
XLogP5.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-bromobenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3100149
N-[[4-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 32627059
N-(1-adamantylmethyl)-1-(4-bromobenzoyl)-N-methylpiperidine-4-carboxamide
CID 42576280
N-[2-(1-adamantyl)ethyl]-4-bromobenzamide
CID 2919468
[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930855
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
4-bromo-N-[3-(chloromethyl)phenyl]benzamide
CID 113270932
1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea
CID 108870422
N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 99700386
4-bromo-N-[3-(1-hydroxyethyl)phenyl]benzamide
CID 11841391
4-bromo-N-(3-propan-2-yloxyphenyl)benzamide
CID 54791087
2-(1-adamantyl)-N-[2-(3-bromoanilino)-2-oxoethyl]acetamide
CID 9341253

Frequently Asked Questions

What is the IUPAC name of N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide?
The IUPAC name of N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide (CID 166324955) is N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide.
What is the SMILES notation for N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide?
The canonical SMILES for N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide is CN(CC12CC3CC(CC(C3)C1)C2)C(=O)C(=O)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide?
The InChIKey is HCJSJLILYFLDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O3/c1-31(16-27-13-17-9-18(14-27)11-19(10-17)15-27)26(34)25(33)30-23-4-2-3-22(12-23)29-24(32)20-5-7-21(28)8-6-20/h2-8,12,17-19H,9-11,13-16H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide?
N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide has a molecular weight of 524.46 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-adamantylmethyl)-N-[3-[(4-bromobenzoyl)amino]phenyl]-N'-methyloxamide is sourced from PubChem (CID 166324955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).