N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide

C15H18INO — CID 11337195

IUPACN-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide
SMILESC=C/C=C/N(CCCC)C(=O)c1ccccc1I
InChIInChI=1S/C15H18INO/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16/h3,5,7-11H,1,4,6,12H2,2H3/b11-5+
InChIKeyIEMUGGQBJUTRGX-VZUCSPMQSA-N
MW355.22 g/mol
LogP4.23
Rot. Bonds6

About N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide

N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide (PubChem CID 11337195) has the molecular formula C15H18INO and a molecular weight of 355.22 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide
PubChem CID11337195
Molecular FormulaC15H18INO
Molecular Weight355.22 g/mol
Exact Mass355.04
IUPAC NameN-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide
SMILESC=C/C=C/N(CCCC)C(=O)c1ccccc1I
InChIInChI=1S/C15H18INO/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16/h3,5,7-11H,1,4,6,12H2,2H3/b11-5+
InChIKeyIEMUGGQBJUTRGX-VZUCSPMQSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide (CID 11337195) is N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide is C=C/C=C/N(CCCC)C(=O)c1ccccc1I.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide?
The InChIKey is IEMUGGQBJUTRGX-VZUCSPMQSA-N. The full InChI is InChI=1S/C15H18INO/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16/h3,5,7-11H,1,4,6,12H2,2H3/b11-5+.
What are the key properties of N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide?
N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide has a molecular weight of 355.22 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-buta-1,3-dienyl]-N-butyl-2-iodobenzamide is sourced from PubChem (CID 11337195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).