3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide

C18H19NO2 — CID 731806

IUPAC3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO2/c1-14(2)12-18(20)19-16-8-10-17(11-9-16)21-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,19,20)
InChIKeyXQSQSSKBPGOFTB-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.17
Rot. Bonds5

About 3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide

3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide (PubChem CID 731806) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide
PubChem CID731806
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H19NO2/c1-14(2)12-18(20)19-16-8-10-17(11-9-16)21-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,19,20)
InChIKeyXQSQSSKBPGOFTB-UHFFFAOYSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide?
The IUPAC name of 3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide (CID 731806) is 3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide is CC(C)=CC(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide?
The InChIKey is XQSQSSKBPGOFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-14(2)12-18(20)19-16-8-10-17(11-9-16)21-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide?
3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide has a molecular weight of 281.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-phenylmethoxyphenyl)but-2-enamide is sourced from PubChem (CID 731806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).