N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide

C20H20ClNO — CID 134851396

IUPACN-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide
SMILESCc1ccc(C#Cc2ccc(Cl)cc2NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H20ClNO/c1-14-5-7-15(8-6-14)9-10-16-11-12-17(21)13-18(16)22-19(23)20(2,3)4/h5-8,11-13H,1-4H3,(H,22,23)
InChIKeyTVOKKNBKHPMCTI-UHFFFAOYSA-N
MW325.84 g/mol
LogP5.03
Rot. Bonds1

About N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide

N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 134851396) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide
PubChem CID134851396
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC NameN-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide
SMILESCc1ccc(C#Cc2ccc(Cl)cc2NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H20ClNO/c1-14-5-7-15(8-6-14)9-10-16-11-12-17(21)13-18(16)22-19(23)20(2,3)4/h5-8,11-13H,1-4H3,(H,22,23)
InChIKeyTVOKKNBKHPMCTI-UHFFFAOYSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.84
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 81270405
[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid
CID 154729958
N-(4-chloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 14911507
N-(5-chloro-2-cyanophenyl)-4-methylbenzamide
CID 60628684
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021919
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
N-(5-chloro-2-cyanophenyl)-2-methyl-2-phenylpropanamide
CID 60628690
N-(5-chloro-2-methoxyphenyl)-2-methyl-2-(4-methylphenyl)propanamide
CID 113198111
4-amino-N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 114285571
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021924
2-(5-chloro-2-cyanoanilino)-N-(4-methylphenyl)acetamide
CID 64918984

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide (CID 134851396) is N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide is Cc1ccc(C#Cc2ccc(Cl)cc2NC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is TVOKKNBKHPMCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO/c1-14-5-7-15(8-6-14)9-10-16-11-12-17(21)13-18(16)22-19(23)20(2,3)4/h5-8,11-13H,1-4H3,(H,22,23).
What are the key properties of N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide?
N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 325.84 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[2-(4-methylphenyl)ethynyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 134851396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).