(5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide

C19H23Cl2NO — CID 98385692

IUPAC(5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide
SMILESCc1cc(C)c(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C19H23Cl2NO/c1-11-3-12(2)16(15(20)4-11)22-17(23)18-6-13-5-14(7-18)9-19(21,8-13)10-18/h3-4,13-14H,5-10H2,1-2H3,(H,22,23)/t13-,14-,18?,19?/m1/s1
InChIKeyHJGXKWUBWBSNBX-CXTCDGGRSA-N
MW352.31 g/mol
LogP5.47
Rot. Bonds2

About (5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide

(5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide (PubChem CID 98385692) has the molecular formula C19H23Cl2NO and a molecular weight of 352.31 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide
PubChem CID98385692
Molecular FormulaC19H23Cl2NO
Molecular Weight352.31 g/mol
Exact Mass351.12
IUPAC Name(5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide
SMILESCc1cc(C)c(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C19H23Cl2NO/c1-11-3-12(2)16(15(20)4-11)22-17(23)18-6-13-5-14(7-18)9-19(21,8-13)10-18/h3-4,13-14H,5-10H2,1-2H3,(H,22,23)/t13-,14-,18?,19?/m1/s1
InChIKeyHJGXKWUBWBSNBX-CXTCDGGRSA-N
XLogP5.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.31
LogP ≤ 55.47
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

3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea
CID 108896066
(5S,7R)-3-chloro-N'-(2,4-dimethylbenzoyl)adamantane-1-carbohydrazide
CID 7808940
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98318791
(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide
CID 98594949
2-(1-adamantylamino)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 7666468
(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
CID 8759479
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
CID 55342373
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 7924337
(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide
CID 98349263

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide (CID 98385692) is (5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide is Cc1cc(C)c(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(Cl)c1.
What is the InChIKey of (5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide?
The InChIKey is HJGXKWUBWBSNBX-CXTCDGGRSA-N. The full InChI is InChI=1S/C19H23Cl2NO/c1-11-3-12(2)16(15(20)4-11)22-17(23)18-6-13-5-14(7-18)9-19(21,8-13)10-18/h3-4,13-14H,5-10H2,1-2H3,(H,22,23)/t13-,14-,18?,19?/m1/s1.
What are the key properties of (5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide?
(5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide has a molecular weight of 352.31 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98385692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).