2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide

C24H27BrClN3O2 — CID 135174197

IUPAC2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide
SMILESC=CCOc1cc(/C=C/c2ccc(Cl)cc2Br)cc(CNC(=O)CNCC2CNC2)c1
InChIInChI=1S/C24H27BrClN3O2/c1-2-7-31-22-9-17(3-4-20-5-6-21(26)11-23(20)25)8-18(10-22)15-29-24(30)16-28-14-19-12-27-13-19/h2-6,8-11,19,27-28H,1,7,12-16H2,(H,29,30)/b4-3+
InChIKeyOZAYFUUGTGYTMG-ONEGZZNKSA-N
MW504.86 g/mol
LogP4.26
Rot. Bonds11

About 2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide

2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide (PubChem CID 135174197) has the molecular formula C24H27BrClN3O2 and a molecular weight of 504.86 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide
PubChem CID135174197
Molecular FormulaC24H27BrClN3O2
Molecular Weight504.86 g/mol
Exact Mass503.10
IUPAC Name2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide
SMILESC=CCOc1cc(/C=C/c2ccc(Cl)cc2Br)cc(CNC(=O)CNCC2CNC2)c1
InChIInChI=1S/C24H27BrClN3O2/c1-2-7-31-22-9-17(3-4-20-5-6-21(26)11-23(20)25)8-18(10-22)15-29-24(30)16-28-14-19-12-27-13-19/h2-6,8-11,19,27-28H,1,7,12-16H2,(H,29,30)/b4-3+
InChIKeyOZAYFUUGTGYTMG-ONEGZZNKSA-N
XLogP4.26
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.86
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide?
The IUPAC name of 2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide (CID 135174197) is 2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide.
What is the SMILES notation for 2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide?
The canonical SMILES for 2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide is C=CCOc1cc(/C=C/c2ccc(Cl)cc2Br)cc(CNC(=O)CNCC2CNC2)c1.
What is the InChIKey of 2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide?
The InChIKey is OZAYFUUGTGYTMG-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H27BrClN3O2/c1-2-7-31-22-9-17(3-4-20-5-6-21(26)11-23(20)25)8-18(10-22)15-29-24(30)16-28-14-19-12-27-13-19/h2-6,8-11,19,27-28H,1,7,12-16H2,(H,29,30)/b4-3+.
What are the key properties of 2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide?
2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide has a molecular weight of 504.86 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide is sourced from PubChem (CID 135174197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).