N-[4-(2-phenylethynyl)phenyl]butanamide

C18H17NO — CID 1472871

IUPACN-[4-(2-phenylethynyl)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C18H17NO/c1-2-6-18(20)19-17-13-11-16(12-14-17)10-9-15-7-4-3-5-8-15/h3-5,7-8,11-14H,2,6H2,1H3,(H,19,20)
InChIKeyQANIAORLZJKBAP-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.83
Rot. Bonds3

About N-[4-(2-phenylethynyl)phenyl]butanamide

N-[4-(2-phenylethynyl)phenyl]butanamide (PubChem CID 1472871) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[4-(2-phenylethynyl)phenyl]butanamide.

Molecular Properties

Compound NameN-[4-(2-phenylethynyl)phenyl]butanamide
PubChem CID1472871
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC NameN-[4-(2-phenylethynyl)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C18H17NO/c1-2-6-18(20)19-17-13-11-16(12-14-17)10-9-15-7-4-3-5-8-15/h3-5,7-8,11-14H,2,6H2,1H3,(H,19,20)
InChIKeyQANIAORLZJKBAP-UHFFFAOYSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[4-(2-phenylethynyl)phenyl]butanamide?
The IUPAC name of N-[4-(2-phenylethynyl)phenyl]butanamide (CID 1472871) is N-[4-(2-phenylethynyl)phenyl]butanamide.
What is the SMILES notation for N-[4-(2-phenylethynyl)phenyl]butanamide?
The canonical SMILES for N-[4-(2-phenylethynyl)phenyl]butanamide is CCCC(=O)Nc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of N-[4-(2-phenylethynyl)phenyl]butanamide?
The InChIKey is QANIAORLZJKBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c1-2-6-18(20)19-17-13-11-16(12-14-17)10-9-15-7-4-3-5-8-15/h3-5,7-8,11-14H,2,6H2,1H3,(H,19,20).
What are the key properties of N-[4-(2-phenylethynyl)phenyl]butanamide?
N-[4-(2-phenylethynyl)phenyl]butanamide has a molecular weight of 263.34 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenylethynyl)phenyl]butanamide is sourced from PubChem (CID 1472871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).