(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide

C19H24ClNO — CID 7733056

IUPAC(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
SMILESCc1cccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)c1C
InChIInChI=1S/C19H24ClNO/c1-12-4-3-5-16(13(12)2)21-17(22)18-7-14-6-15(8-18)10-19(20,9-14)11-18/h3-5,14-15H,6-11H2,1-2H3,(H,21,22)/t14-,15+,18?,19?
InChIKeyBFLPIEAUYBFZMZ-MYMYQCDVSA-N
MW317.86 g/mol
LogP4.82
Rot. Bonds2

About (5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide

(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide (PubChem CID 7733056) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
PubChem CID7733056
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC Name(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
SMILESCc1cccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)c1C
InChIInChI=1S/C19H24ClNO/c1-12-4-3-5-16(13(12)2)21-17(22)18-7-14-6-15(8-18)10-19(20,9-14)11-18/h3-5,14-15H,6-11H2,1-2H3,(H,21,22)/t14-,15+,18?,19?
InChIKeyBFLPIEAUYBFZMZ-MYMYQCDVSA-N
XLogP4.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 7924337
(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
CID 8759479
(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide
CID 98349263
(5S,7R)-3-chloro-N-(3-methoxyphenyl)adamantane-1-carboxamide
CID 7946875
(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide
CID 98390702
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897
(5R,7R)-3-chloro-N-(1-methylpyrazol-3-yl)adamantane-1-carboxamide
CID 98159930
(5S,7R)-3-chloro-N'-(3-chlorobenzoyl)adamantane-1-carbohydrazide
CID 7742380
(5S,7R)-3-chloro-N-(2-methoxydibenzofuran-3-yl)adamantane-1-carboxamide
CID 7962448
2-(1-adamantylamino)-N-(2,3-dimethylphenyl)acetamide
CID 7536722
(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 9412401
(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide
CID 98594949

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide (CID 7733056) is (5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide is Cc1cccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)c1C.
What is the InChIKey of (5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide?
The InChIKey is BFLPIEAUYBFZMZ-MYMYQCDVSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-12-4-3-5-16(13(12)2)21-17(22)18-7-14-6-15(8-18)10-19(20,9-14)11-18/h3-5,14-15H,6-11H2,1-2H3,(H,21,22)/t14-,15+,18?,19?.
What are the key properties of (5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide has a molecular weight of 317.86 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 7733056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).