2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide

C18H18N2O — CID 151921364

IUPAC2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide
SMILESCCC(C)C(=O)Nc1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C18H18N2O/c1-3-14(2)18(21)20-17-12-11-16(13-19-17)10-9-15-7-5-4-6-8-15/h4-8,11-14H,3H2,1-2H3,(H,19,20,21)
InChIKeySWVHQRGPOXQSMF-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.47
Rot. Bonds3

About 2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide

2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide (PubChem CID 151921364) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide
PubChem CID151921364
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide
SMILESCCC(C)C(=O)Nc1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C18H18N2O/c1-3-14(2)18(21)20-17-12-11-16(13-19-17)10-9-15-7-5-4-6-8-15/h4-8,11-14H,3H2,1-2H3,(H,19,20,21)
InChIKeySWVHQRGPOXQSMF-UHFFFAOYSA-N
XLogP3.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide?
The IUPAC name of 2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide (CID 151921364) is 2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide.
What is the SMILES notation for 2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide?
The canonical SMILES for 2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide is CCC(C)C(=O)Nc1ccc(C#Cc2ccccc2)cn1.
What is the InChIKey of 2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide?
The InChIKey is SWVHQRGPOXQSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-3-14(2)18(21)20-17-12-11-16(13-19-17)10-9-15-7-5-4-6-8-15/h4-8,11-14H,3H2,1-2H3,(H,19,20,21).
What are the key properties of 2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide?
2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide has a molecular weight of 278.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide is sourced from PubChem (CID 151921364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).