[2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate

C21H25BrN2O4 — CID 4211830

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C21H25BrN2O4/c22-21-8-13-5-14(9-21)7-20(6-13,12-21)10-18(26)28-11-17(25)24-16-3-1-15(2-4-16)19(23)27/h1-4,13-14H,5-12H2,(H2,23,27)(H,24,25)
InChIKeyFRBIPRCSMRNDPZ-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.39
Rot. Bonds6

About [2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate

[2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate (PubChem CID 4211830) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
PubChem CID4211830
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C21H25BrN2O4/c22-21-8-13-5-14(9-21)7-20(6-13,12-21)10-18(26)28-11-17(25)24-16-3-1-15(2-4-16)19(23)27/h1-4,13-14H,5-12H2,(H2,23,27)(H,24,25)
InChIKeyFRBIPRCSMRNDPZ-UHFFFAOYSA-N
XLogP3.39
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Carbamoylanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 2416940
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
CID 3554739
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4165511
[2-(4-Carbamoylanilino)-2-oxoethyl] 2-phenylbutanoate
CID 3324240
4-[[2-(3-Bromo-1-adamantyl)acetyl]amino]benzamide
CID 4414442
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 5226113
[2-(4-Carbamoylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4992068
2-{[4-(Aminocarbonyl)phenyl]amino}-2-oxoethyl adamantane-1-carboxylate
CID 4093609
[2-[4-(Dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
CID 16275170
[2-(4-Carbamoylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 2391353
[2-(4-Carbamoylanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2356416
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2434257

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate (CID 4211830) is [2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate is NC(=O)c1ccc(NC(=O)COC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate?
The InChIKey is FRBIPRCSMRNDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c22-21-8-13-5-14(9-21)7-20(6-13,12-21)10-18(26)28-11-17(25)24-16-3-1-15(2-4-16)19(23)27/h1-4,13-14H,5-12H2,(H2,23,27)(H,24,25).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate?
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate has a molecular weight of 449.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate is sourced from PubChem (CID 4211830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).