3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide

C13H15ClIN3O2 — CID 103805894

IUPAC3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
SMILESO=C(NCC(=O)N1CCNCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H15ClIN3O2/c14-10-7-9(1-2-11(10)15)13(20)17-8-12(19)18-5-3-16-4-6-18/h1-2,7,16H,3-6,8H2,(H,17,20)
InChIKeyYTFJHJOGFFULPM-UHFFFAOYSA-N
MW407.64 g/mol
LogP1.11
Rot. Bonds3

About 3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide

3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide (PubChem CID 103805894) has the molecular formula C13H15ClIN3O2 and a molecular weight of 407.64 g/mol. Its IUPAC name is 3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
PubChem CID103805894
Molecular FormulaC13H15ClIN3O2
Molecular Weight407.64 g/mol
Exact Mass406.99
IUPAC Name3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
SMILESO=C(NCC(=O)N1CCNCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H15ClIN3O2/c14-10-7-9(1-2-11(10)15)13(20)17-8-12(19)18-5-3-16-4-6-18/h1-2,7,16H,3-6,8H2,(H,17,20)
InChIKeyYTFJHJOGFFULPM-UHFFFAOYSA-N
XLogP1.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-amino-2-oxoethyl)-4-chlorobenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide?
The IUPAC name of 3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide (CID 103805894) is 3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide.
What is the SMILES notation for 3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide?
The canonical SMILES for 3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide is O=C(NCC(=O)N1CCNCC1)c1ccc(I)c(Cl)c1.
What is the InChIKey of 3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide?
The InChIKey is YTFJHJOGFFULPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN3O2/c14-10-7-9(1-2-11(10)15)13(20)17-8-12(19)18-5-3-16-4-6-18/h1-2,7,16H,3-6,8H2,(H,17,20).
What are the key properties of 3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide?
3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide has a molecular weight of 407.64 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide is sourced from PubChem (CID 103805894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).