5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide

C13H15BrINO2 — CID 103528752

IUPAC5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide
SMILESC=CCN(CCOC)C(=O)c1cc(Br)ccc1I
InChIInChI=1S/C13H15BrINO2/c1-3-6-16(7-8-18-2)13(17)11-9-10(14)4-5-12(11)15/h3-5,9H,1,6-8H2,2H3
InChIKeyKSEMPAHAEKZQFK-UHFFFAOYSA-N
MW424.08 g/mol
LogP3.33
Rot. Bonds6

About 5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide

5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide (PubChem CID 103528752) has the molecular formula C13H15BrINO2 and a molecular weight of 424.08 g/mol. Its IUPAC name is 5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide
PubChem CID103528752
Molecular FormulaC13H15BrINO2
Molecular Weight424.08 g/mol
Exact Mass422.93
IUPAC Name5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide
SMILESC=CCN(CCOC)C(=O)c1cc(Br)ccc1I
InChIInChI=1S/C13H15BrINO2/c1-3-6-16(7-8-18-2)13(17)11-9-10(14)4-5-12(11)15/h3-5,9H,1,6-8H2,2H3
InChIKeyKSEMPAHAEKZQFK-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.08
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(2-methoxyethyl)-N-prop-2-enyl-5-(trifluoromethyl)benzamide
CID 103339064
2-hydroxy-5-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzamide
CID 103339084
5-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 113351116
5-chloro-N-(2-chloroethyl)-2-iodo-N-(2-methoxyethyl)benzamide
CID 114029716
2-(ethylamino)-N-(2-methoxyethyl)-N-prop-2-enylbenzamide
CID 103339639
2-chloro-N-(2-methoxyethyl)-N-prop-2-enylpyridine-3-carboxamide
CID 103338613
2-amino-3,5-dimethoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzamide
CID 103338349
N-(2-methoxyethyl)-N-prop-2-enylthiophene-2-carboxamide
CID 103340492
3-hydroxy-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzamide
CID 103339075
N-(2-methoxyethyl)-N-prop-2-enyl-2-(propylamino)benzamide
CID 103339638
5-bromo-2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 113258386
4-bromo-N-prop-2-enyl-N-propyl-2-(trifluoromethyl)benzamide
CID 107332937

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide?
The IUPAC name of 5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide (CID 103528752) is 5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide.
What is the SMILES notation for 5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide?
The canonical SMILES for 5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide is C=CCN(CCOC)C(=O)c1cc(Br)ccc1I.
What is the InChIKey of 5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide?
The InChIKey is KSEMPAHAEKZQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrINO2/c1-3-6-16(7-8-18-2)13(17)11-9-10(14)4-5-12(11)15/h3-5,9H,1,6-8H2,2H3.
What are the key properties of 5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide?
5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide has a molecular weight of 424.08 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodo-N-(2-methoxyethyl)-N-prop-2-enylbenzamide is sourced from PubChem (CID 103528752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).