(1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

C17H19Cl2NO — CID 98086138

IUPAC(1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C17H19Cl2NO/c1-10-16(2,3)11-6-7-17(10,9-11)15(21)20-14-5-4-12(18)8-13(14)19/h4-5,8,11H,1,6-7,9H2,2-3H3,(H,20,21)/t11-,17+/m0/s1
InChIKeyHUSJARBOKVIBMX-APPDUMDISA-N
MW324.25 g/mol
LogP5.31
Rot. Bonds2

About (1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

(1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98086138) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is (1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98086138
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC Name(1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C17H19Cl2NO/c1-10-16(2,3)11-6-7-17(10,9-11)15(21)20-14-5-4-12(18)8-13(14)19/h4-5,8,11H,1,6-7,9H2,2-3H3,(H,20,21)/t11-,17+/m0/s1
InChIKeyHUSJARBOKVIBMX-APPDUMDISA-N
XLogP5.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.25
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98138048
3,3-dimethyl-2-methylidene-N-(2,4,5-trichlorophenyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4728586
N'-[2-(2,4-dichlorophenoxy)acetyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728585
(1R,4R)-N-(2-methoxy-5-methylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 7366719
methyl 2-[[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50903596
(1S,4S)-N-(4-iodophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 7366961
(1R,4S)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98145990
(1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50897880
(1R,4S)-N-(3-acetylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 98085454
3,3-dimethyl-2-methylidene-N-[3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2972478
(2R)-N-(2,4-dichlorophenyl)-2-methyloxirane-2-carboxamide
CID 7067086
N-(2,5-difluorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858652

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (CID 98086138) is (1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(Cl)cc1Cl)C2.
What is the InChIKey of (1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is HUSJARBOKVIBMX-APPDUMDISA-N. The full InChI is InChI=1S/C17H19Cl2NO/c1-10-16(2,3)11-6-7-17(10,9-11)15(21)20-14-5-4-12(18)8-13(14)19/h4-5,8,11H,1,6-7,9H2,2-3H3,(H,20,21)/t11-,17+/m0/s1.
What are the key properties of (1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 324.25 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(2,4-dichlorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98086138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).