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

C18H16INO — CID 14663797

IUPACN-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide
SMILESC=C/C=C/N(Cc1ccccc1)C(=O)c1ccccc1I
InChIInChI=1S/C18H16INO/c1-2-3-13-20(14-15-9-5-4-6-10-15)18(21)16-11-7-8-12-17(16)19/h2-13H,1,14H2/b13-3+
InChIKeyAQEXJYHLEREKGN-QLKAYGNNSA-N
MW389.24 g/mol
LogP4.63
Rot. Bonds5

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

N-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide (PubChem CID 14663797) has the molecular formula C18H16INO and a molecular weight of 389.24 g/mol. Its IUPAC name is N-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide
PubChem CID14663797
Molecular FormulaC18H16INO
Molecular Weight389.24 g/mol
Exact Mass389.03
IUPAC NameN-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide
SMILESC=C/C=C/N(Cc1ccccc1)C(=O)c1ccccc1I
InChIInChI=1S/C18H16INO/c1-2-3-13-20(14-15-9-5-4-6-10-15)18(21)16-11-7-8-12-17(16)19/h2-13H,1,14H2/b13-3+
InChIKeyAQEXJYHLEREKGN-QLKAYGNNSA-N
XLogP4.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.63
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-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide?
The IUPAC name of N-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide (CID 14663797) is N-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide.
What is the SMILES notation for N-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide?
The canonical SMILES for N-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide is C=C/C=C/N(Cc1ccccc1)C(=O)c1ccccc1I.
What is the InChIKey of N-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide?
The InChIKey is AQEXJYHLEREKGN-QLKAYGNNSA-N. The full InChI is InChI=1S/C18H16INO/c1-2-3-13-20(14-15-9-5-4-6-10-15)18(21)16-11-7-8-12-17(16)19/h2-13H,1,14H2/b13-3+.
What are the key properties of N-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide?
N-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide has a molecular weight of 389.24 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1E)-buta-1,3-dienyl]-2-iodobenzamide is sourced from PubChem (CID 14663797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).