3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide

C26H29BrN2O2 — CID 5294904

IUPAC3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide
SMILESCCc1ccc(NC(=O)c2ccccc2NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C26H29BrN2O2/c1-2-17-7-9-20(10-8-17)28-23(30)21-5-3-4-6-22(21)29-24(31)25-12-18-11-19(13-25)15-26(27,14-18)16-25/h3-10,18-19H,2,11-16H2,1H3,(H,28,30)(H,29,31)
InChIKeyACHWSZYRHIUQLS-UHFFFAOYSA-N
MW481.43 g/mol
LogP6.17
Rot. Bonds5

About 3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide

3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide (PubChem CID 5294904) has the molecular formula C26H29BrN2O2 and a molecular weight of 481.43 g/mol. Its IUPAC name is 3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide
PubChem CID5294904
Molecular FormulaC26H29BrN2O2
Molecular Weight481.43 g/mol
Exact Mass480.14
IUPAC Name3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide
SMILESCCc1ccc(NC(=O)c2ccccc2NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C26H29BrN2O2/c1-2-17-7-9-20(10-8-17)28-23(30)21-5-3-4-6-22(21)29-24(31)25-12-18-11-19(13-25)15-26(27,14-18)16-25/h3-10,18-19H,2,11-16H2,1H3,(H,28,30)(H,29,31)
InChIKeyACHWSZYRHIUQLS-UHFFFAOYSA-N
XLogP6.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 56.17
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-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787396
N-[2-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 4919442
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
2-[(2-bromobenzoyl)amino]-N-(4-ethylphenyl)benzamide
CID 1313742
2-(carbamothioylamino)-N-(4-ethylphenyl)benzamide
CID 169357769
(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957207
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 16550312
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
CID 55342373

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide (CID 5294904) is 3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide is CCc1ccc(NC(=O)c2ccccc2NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1.
What is the InChIKey of 3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide?
The InChIKey is ACHWSZYRHIUQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O2/c1-2-17-7-9-20(10-8-17)28-23(30)21-5-3-4-6-22(21)29-24(31)25-12-18-11-19(13-25)15-26(27,14-18)16-25/h3-10,18-19H,2,11-16H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide?
3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide has a molecular weight of 481.43 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 5294904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).