N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide

C21H28BrNO2 — CID 134028374

IUPACN-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide
SMILESCOCCN(Cc1ccccc1)C(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C21H28BrNO2/c1-25-8-7-23(14-16-5-3-2-4-6-16)19(24)20-10-17-9-18(11-20)13-21(22,12-17)15-20/h2-6,17-18H,7-15H2,1H3
InChIKeyNXNUCNXDYXIUPB-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.40
Rot. Bonds6

About N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide

N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide (PubChem CID 134028374) has the molecular formula C21H28BrNO2 and a molecular weight of 406.36 g/mol. Its IUPAC name is N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide
PubChem CID134028374
Molecular FormulaC21H28BrNO2
Molecular Weight406.36 g/mol
Exact Mass405.13
IUPAC NameN-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide
SMILESCOCCN(Cc1ccccc1)C(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C21H28BrNO2/c1-25-8-7-23(14-16-5-3-2-4-6-16)19(24)20-10-17-9-18(11-20)13-21(22,12-17)15-20/h2-6,17-18H,7-15H2,1H3
InChIKeyNXNUCNXDYXIUPB-UHFFFAOYSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98285905
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
N-(2-anilino-2-oxoethyl)-3-bromo-N-methyladamantane-1-carboxamide
CID 51114247
2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid
CID 127020353
N-benzyl-2-cyclopentyl-N-(2-methoxyethyl)acetamide
CID 86975819
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)adamantane-1-carboxamide
CID 4021394
(E)-N-benzyl-3-cyclopropyl-N-(2-methoxyethyl)prop-2-enamide
CID 75494342
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate
CID 55454570
N-benzyl-2-ethyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 83063903
(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
CID 99848104
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)adamantane-1-carboxamide
CID 3452297

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide?
The IUPAC name of N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide (CID 134028374) is N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide.
What is the SMILES notation for N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide?
The canonical SMILES for N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide is COCCN(Cc1ccccc1)C(=O)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide?
The InChIKey is NXNUCNXDYXIUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO2/c1-25-8-7-23(14-16-5-3-2-4-6-16)19(24)20-10-17-9-18(11-20)13-21(22,12-17)15-20/h2-6,17-18H,7-15H2,1H3.
What are the key properties of N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide?
N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide has a molecular weight of 406.36 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide is sourced from PubChem (CID 134028374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).