3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide

C19H24ClNO — CID 42906238

IUPAC3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1C
InChIInChI=1S/C19H24ClNO/c1-12-3-4-16(5-13(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)
InChIKeyKYBDTHXYWHZQGM-UHFFFAOYSA-N
MW317.86 g/mol
LogP4.82
Rot. Bonds2

About 3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide

3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide (PubChem CID 42906238) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is 3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
PubChem CID42906238
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC Name3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1C
InChIInChI=1S/C19H24ClNO/c1-12-3-4-16(5-13(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)
InChIKeyKYBDTHXYWHZQGM-UHFFFAOYSA-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,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide
CID 98594949
(5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide
CID 98282549
(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
CID 7915348
(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide
CID 98349263
(5S,7R)-3-chloro-N-(3-methoxyphenyl)adamantane-1-carboxamide
CID 7946875
(5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide
CID 9109144
(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
CID 7733056
(5S,7R)-3-chloro-N-(4-phenoxyphenyl)adamantane-1-carboxamide
CID 7914982
(5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide
CID 7927093
(5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide
CID 98385692
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide?
The IUPAC name of 3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide (CID 42906238) is 3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for 3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide?
The canonical SMILES for 3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide is Cc1ccc(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1C.
What is the InChIKey of 3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide?
The InChIKey is KYBDTHXYWHZQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-12-3-4-16(5-13(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).
What are the key properties of 3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide?
3-chloro-N-(3,4-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 3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 42906238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).