3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide

C18H21IN2O4 — CID 2232052

IUPAC3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide
SMILESCCOc1cc(C(=O)Nc2ccc(I)cn2)cc(OCC)c1OCC
InChIInChI=1S/C18H21IN2O4/c1-4-23-14-9-12(10-15(24-5-2)17(14)25-6-3)18(22)21-16-8-7-13(19)11-20-16/h7-11H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyMIEKRYHKVOXQFS-UHFFFAOYSA-N
MW456.28 g/mol
LogP4.13
Rot. Bonds8

About 3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide

3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide (PubChem CID 2232052) has the molecular formula C18H21IN2O4 and a molecular weight of 456.28 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide
PubChem CID2232052
Molecular FormulaC18H21IN2O4
Molecular Weight456.28 g/mol
Exact Mass456.05
IUPAC Name3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide
SMILESCCOc1cc(C(=O)Nc2ccc(I)cn2)cc(OCC)c1OCC
InChIInChI=1S/C18H21IN2O4/c1-4-23-14-9-12(10-15(24-5-2)17(14)25-6-3)18(22)21-16-8-7-13(19)11-20-16/h7-11H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyMIEKRYHKVOXQFS-UHFFFAOYSA-N
XLogP4.13
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide (CID 2232052) is 3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide is CCOc1cc(C(=O)Nc2ccc(I)cn2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide?
The InChIKey is MIEKRYHKVOXQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O4/c1-4-23-14-9-12(10-15(24-5-2)17(14)25-6-3)18(22)21-16-8-7-13(19)11-20-16/h7-11H,4-6H2,1-3H3,(H,20,21,22).
What are the key properties of 3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide?
3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide has a molecular weight of 456.28 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(5-iodo-2-pyridinyl)benzamide is sourced from PubChem (CID 2232052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).