3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide

C17H15BrCl2N2O3 — CID 108539659

IUPAC3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H15BrCl2N2O3/c18-12-3-1-2-11(8-12)17(24)22-7-6-21-16(23)10-25-15-5-4-13(19)9-14(15)20/h1-5,8-9H,6-7,10H2,(H,21,23)(H,22,24)
InChIKeyYJPZGPDJBYCVHC-UHFFFAOYSA-N
MW446.13 g/mol
LogP3.68
Rot. Bonds7

About 3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide

3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide (PubChem CID 108539659) has the molecular formula C17H15BrCl2N2O3 and a molecular weight of 446.13 g/mol. Its IUPAC name is 3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide
PubChem CID108539659
Molecular FormulaC17H15BrCl2N2O3
Molecular Weight446.13 g/mol
Exact Mass443.96
IUPAC Name3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H15BrCl2N2O3/c18-12-3-1-2-11(8-12)17(24)22-7-6-21-16(23)10-25-15-5-4-13(19)9-14(15)20/h1-5,8-9H,6-7,10H2,(H,21,23)(H,22,24)
InChIKeyYJPZGPDJBYCVHC-UHFFFAOYSA-N
XLogP3.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.13
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]pyridine-4-carboxamide
CID 108541628
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-hydroxyethyl)benzamide
CID 24811987
3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-propylbenzamide
CID 17222660
N-(2-acetamidoethyl)-2-(2,4-dichlorophenoxy)acetamide
CID 7942051
2-(2,4-dichlorophenoxy)-N-[2-(diethylcarbamoylamino)ethyl]acetamide
CID 108572858
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
3-(4-chlorophenyl)-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]propanamide
CID 108541625
3-bromo-N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]benzamide
CID 108539697
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 11839533
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]pyrazine-2-carboxamide
CID 8990848
2-(4-bromo-2-chlorophenoxy)-1-(3-bromophenyl)ethanone
CID 7809726
N-[(E)-(3-bromophenyl)methylideneamino]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]acetamide
CID 43948593

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide (CID 108539659) is 3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide is O=C(COc1ccc(Cl)cc1Cl)NCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide?
The InChIKey is YJPZGPDJBYCVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2N2O3/c18-12-3-1-2-11(8-12)17(24)22-7-6-21-16(23)10-25-15-5-4-13(19)9-14(15)20/h1-5,8-9H,6-7,10H2,(H,21,23)(H,22,24).
What are the key properties of 3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide?
3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide has a molecular weight of 446.13 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 108539659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).