3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide

C19H23BrN2O2 — CID 16550312

IUPAC3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C19H23BrN2O2/c1-21-16(23)14-3-2-4-15(6-14)22-17(24)18-7-12-5-13(8-18)10-19(20,9-12)11-18/h2-4,6,12-13H,5,7-11H2,1H3,(H,21,23)(H,22,24)
InChIKeyABMQUYOMJPXRDX-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.72
Rot. Bonds3

About 3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide

3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide (PubChem CID 16550312) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide
PubChem CID16550312
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C19H23BrN2O2/c1-21-16(23)14-3-2-4-15(6-14)22-17(24)18-7-12-5-13(8-18)10-19(20,9-12)11-18/h2-4,6,12-13H,5,7-11H2,1H3,(H,21,23)(H,22,24)
InChIKeyABMQUYOMJPXRDX-UHFFFAOYSA-N
XLogP3.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide
CID 55679115
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
(5S,7S)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 98070297
(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 7330846
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
N-[3-(propan-2-ylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 35109336
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
N-[3-(ethylcarbamoyl)phenyl]-3-phenyladamantane-1-carboxamide
CID 52990873
N-[3-(1-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 54787602
N-[3-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787575
3-[(1-aminocyclobutanecarbonyl)amino]-N-methylbenzamide
CID 81172976
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide (CID 16550312) is 3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide is CNC(=O)c1cccc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c1.
What is the InChIKey of 3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide?
The InChIKey is ABMQUYOMJPXRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-21-16(23)14-3-2-4-15(6-14)22-17(24)18-7-12-5-13(8-18)10-19(20,9-12)11-18/h2-4,6,12-13H,5,7-11H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide?
3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide has a molecular weight of 391.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 16550312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).