4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide

C28H28N2O2 — CID 22976421

IUPAC4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide
SMILESCCC(C)(CC)C(=O)Nc1ccc(C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H28N2O2/c1-4-28(3,5-2)27(32)30-25-19-15-23(16-20-25)26(31)29-24-17-13-22(14-18-24)12-11-21-9-7-6-8-10-21/h6-10,13-20H,4-5H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyAOCASKLZMFYHJQ-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.10
Rot. Bonds6

About 4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide

4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide (PubChem CID 22976421) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide
PubChem CID22976421
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide
SMILESCCC(C)(CC)C(=O)Nc1ccc(C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H28N2O2/c1-4-28(3,5-2)27(32)30-25-19-15-23(16-20-25)26(31)29-24-17-13-22(14-18-24)12-11-21-9-7-6-8-10-21/h6-10,13-20H,4-5H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyAOCASKLZMFYHJQ-UHFFFAOYSA-N
XLogP6.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-(2-phenylethynyl)phenyl]carbamoyl]anilino] 2,2-dimethylbutanoate
CID 59894026
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide
CID 39723048
N-[4-(ethylamino)phenyl]benzamide
CID 71038629
N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
4-benzamido-N-ethylbenzamide
CID 17153265
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
N-[4-[(2,2-dimethylpropanoylamino)carbamoyl]phenyl]benzamide
CID 614192
3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
CID 22110606
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
N-(4-ethylphenyl)benzamide
CID 774063
4-(2,2-dimethylpropanoyl)-N-phenylbenzamide
CID 18949256
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide?
The IUPAC name of 4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide (CID 22976421) is 4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide.
What is the SMILES notation for 4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide?
The canonical SMILES for 4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide is CCC(C)(CC)C(=O)Nc1ccc(C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide?
The InChIKey is AOCASKLZMFYHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-4-28(3,5-2)27(32)30-25-19-15-23(16-20-25)26(31)29-24-17-13-22(14-18-24)12-11-21-9-7-6-8-10-21/h6-10,13-20H,4-5H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of 4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide?
4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide has a molecular weight of 424.54 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-2-methylbutanoyl)amino]-N-[4-(2-phenylethynyl)phenyl]benzamide is sourced from PubChem (CID 22976421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).