2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide

C19H17NO2 — CID 147850041

IUPAC2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(C#Cc2ccccc2)cc1C=O
InChIInChI=1S/C19H17NO2/c1-14(2)20-19(22)18-11-10-16(12-17(18)13-21)9-8-15-6-4-3-5-7-15/h3-7,10-14H,1-2H3,(H,20,22)
InChIKeyHUQHMHOCUZVWFK-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.04
Rot. Bonds3

About 2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide

2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide (PubChem CID 147850041) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide
PubChem CID147850041
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(C#Cc2ccccc2)cc1C=O
InChIInChI=1S/C19H17NO2/c1-14(2)20-19(22)18-11-10-16(12-17(18)13-21)9-8-15-6-4-3-5-7-15/h3-7,10-14H,1-2H3,(H,20,22)
InChIKeyHUQHMHOCUZVWFK-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
2-formyl-N-methyl-4-phenoxybenzamide
CID 141490804
[2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate
CID 11507410
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate
CID 102042028
2-formyl-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 87984886
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
CID 60816110
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
N,2-di(propan-2-yl)benzamide
CID 14972595
CID 68891597
CID 68891597
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
methyl 7-formyl-5-(2-phenylethynyl)-2H-indazole-3-carboxylate
CID 87575200

Frequently Asked Questions

What is the IUPAC name of 2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide?
The IUPAC name of 2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide (CID 147850041) is 2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(C#Cc2ccccc2)cc1C=O.
What is the InChIKey of 2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide?
The InChIKey is HUQHMHOCUZVWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-14(2)20-19(22)18-11-10-16(12-17(18)13-21)9-8-15-6-4-3-5-7-15/h3-7,10-14H,1-2H3,(H,20,22).
What are the key properties of 2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide?
2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide has a molecular weight of 291.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 147850041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).