(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide

C19H24BrNO3 — CID 7698259

IUPAC(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c(OC)c1
InChIInChI=1S/C19H24BrNO3/c1-23-14-3-4-15(16(6-14)24-2)21-17(22)18-7-12-5-13(8-18)10-19(20,9-12)11-18/h3-4,6,12-13H,5,7-11H2,1-2H3,(H,21,22)/t12-,13+,18?,19?
InChIKeyPLPXGULYVHUZNY-NFAYLAGKSA-N
MW394.31 g/mol
LogP4.38
Rot. Bonds4

About (5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide

(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide (PubChem CID 7698259) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
PubChem CID7698259
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC Name(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c(OC)c1
InChIInChI=1S/C19H24BrNO3/c1-23-14-3-4-15(16(6-14)24-2)21-17(22)18-7-12-5-13(8-18)10-19(20,9-12)11-18/h3-4,6,12-13H,5,7-11H2,1-2H3,(H,21,22)/t12-,13+,18?,19?
InChIKeyPLPXGULYVHUZNY-NFAYLAGKSA-N
XLogP4.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 994304
N-(2,5-dimethoxyphenyl)adamantane-1-carboxamide
CID 532254
(5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide
CID 98464635
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
CID 55342373
ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 98161860
N-(4-amino-2-methoxyphenyl)adamantane-1-carboxamide
CID 5200465
1-amino-N-(2,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 81167421
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
1-amino-N-(2,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 65466971
(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957207
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide (CID 7698259) is (5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide is COc1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c(OC)c1.
What is the InChIKey of (5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide?
The InChIKey is PLPXGULYVHUZNY-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H24BrNO3/c1-23-14-3-4-15(16(6-14)24-2)21-17(22)18-7-12-5-13(8-18)10-19(20,9-12)11-18/h3-4,6,12-13H,5,7-11H2,1-2H3,(H,21,22)/t12-,13+,18?,19?.
What are the key properties of (5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide?
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide has a molecular weight of 394.31 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 7698259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).