N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide

C21H23NO — CID 25125996

IUPACN-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
SMILESCC(C)(C)CCNC(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H23NO/c1-21(2,3)15-16-22-20(23)19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h4-8,11-14H,15-16H2,1-3H3,(H,22,23)
InChIKeyWEMKXESNFDLAFP-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.25
Rot. Bonds3

About N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide

N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide (PubChem CID 25125996) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
PubChem CID25125996
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC NameN-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
SMILESCC(C)(C)CCNC(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H23NO/c1-21(2,3)15-16-22-20(23)19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h4-8,11-14H,15-16H2,1-3H3,(H,22,23)
InChIKeyWEMKXESNFDLAFP-UHFFFAOYSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.25
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

4-(3,3-dimethylbutylcarbamoyl)benzoic acid
CID 113227854
N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide
CID 171539123
N-[5,5-difluoro-4-hydroxy-3-(hydroxycarbamoyl)-3,4-dimethylpentyl]-4-(2-phenylethynyl)benzamide
CID 122439317
N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide
CID 144791699
N-[2-(2-chlorophenyl)ethyl]-4-(2-phenylethynyl)benzamide
CID 25126325
N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 68891384
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
N-(3,3-dimethylbutyl)-4-indol-1-ylbenzamide
CID 11023651
4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63227870
N-(3,3-dimethylbutyl)-4-(4-propylphenyl)benzamide
CID 21361632
4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide
CID 22976421
N-[[[4,4-difluoro-3-hydroxy-1-(hydroxyamino)-2,3-dimethyl-1-oxobutan-2-yl]amino]methyl]-4-(2-phenylethynyl)benzamide
CID 122439324

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide (CID 25125996) is N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide is CC(C)(C)CCNC(=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide?
The InChIKey is WEMKXESNFDLAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-21(2,3)15-16-22-20(23)19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h4-8,11-14H,15-16H2,1-3H3,(H,22,23).
What are the key properties of N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide?
N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide has a molecular weight of 305.42 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 25125996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).