N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide

C20H25BrN2O2 — CID 51114247

IUPACN-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide
SMILESCN(CC(=O)Nc1ccccc1)C(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C20H25BrN2O2/c1-23(12-17(24)22-16-5-3-2-4-6-16)18(25)19-8-14-7-15(9-19)11-20(21,10-14)13-19/h2-6,14-15H,7-13H2,1H3,(H,22,24)
InChIKeyGKJIXUBTFSCRTD-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.82
Rot. Bonds4

About N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide

N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide (PubChem CID 51114247) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide
PubChem CID51114247
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC NameN-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide
SMILESCN(CC(=O)Nc1ccccc1)C(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C20H25BrN2O2/c1-23(12-17(24)22-16-5-3-2-4-6-16)18(25)19-8-14-7-15(9-19)11-20(21,10-14)13-19/h2-6,14-15H,7-13H2,1H3,(H,22,24)
InChIKeyGKJIXUBTFSCRTD-UHFFFAOYSA-N
XLogP3.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
(5S,7R)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-phenyladamantane-1-carboxamide
CID 52511314
(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
CID 99848104
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide
CID 8698806
[2-[benzyl(methyl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98285905
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609
N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide
CID 134028374
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
4-amino-N-(2-anilino-2-oxoethyl)-N-methyloxane-4-carboxamide
CID 115294277
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide
CID 2370309

Frequently Asked Questions

What is the IUPAC name of N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide?
The IUPAC name of N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide (CID 51114247) is N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide.
What is the SMILES notation for N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide?
The canonical SMILES for N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide is CN(CC(=O)Nc1ccccc1)C(=O)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide?
The InChIKey is GKJIXUBTFSCRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-23(12-17(24)22-16-5-3-2-4-6-16)18(25)19-8-14-7-15(9-19)11-20(21,10-14)13-19/h2-6,14-15H,7-13H2,1H3,(H,22,24).
What are the key properties of N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide?
N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide has a molecular weight of 405.34 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide is sourced from PubChem (CID 51114247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).