4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide

C19H20BrClN2O3 — CID 108539348

IUPAC4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide
SMILESCc1cc(OCC(=O)NCCNC(=O)c2ccc(Br)cc2)cc(C)c1Cl
InChIInChI=1S/C19H20BrClN2O3/c1-12-9-16(10-13(2)18(12)21)26-11-17(24)22-7-8-23-19(25)14-3-5-15(20)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyNJTIWABIWMJNAX-UHFFFAOYSA-N
MW439.74 g/mol
LogP3.64
Rot. Bonds7

About 4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide

4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide (PubChem CID 108539348) has the molecular formula C19H20BrClN2O3 and a molecular weight of 439.74 g/mol. Its IUPAC name is 4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide
PubChem CID108539348
Molecular FormulaC19H20BrClN2O3
Molecular Weight439.74 g/mol
Exact Mass438.03
IUPAC Name4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide
SMILESCc1cc(OCC(=O)NCCNC(=O)c2ccc(Br)cc2)cc(C)c1Cl
InChIInChI=1S/C19H20BrClN2O3/c1-12-9-16(10-13(2)18(12)21)26-11-17(24)22-7-8-23-19(25)14-3-5-15(20)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyNJTIWABIWMJNAX-UHFFFAOYSA-N
XLogP3.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.74
LogP ≤ 53.64
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-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-ethoxybenzamide
CID 108540524
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide
CID 108541231
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108541227
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3,5-dihydroxybenzamide
CID 108541263
4-bromo-N-[2-[(2-phenoxyacetyl)amino]ethyl]benzamide
CID 38611489
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide
CID 108541230
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2,4-dimethylphenoxy)acetamide
CID 108539806
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide
CID 108538493
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2-methoxyphenoxy)acetamide
CID 108541249
N-(4-bromo-2-iodophenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 3608675
N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545672
2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide
CID 3539927

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide (CID 108539348) is 4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide is Cc1cc(OCC(=O)NCCNC(=O)c2ccc(Br)cc2)cc(C)c1Cl.
What is the InChIKey of 4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide?
The InChIKey is NJTIWABIWMJNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O3/c1-12-9-16(10-13(2)18(12)21)26-11-17(24)22-7-8-23-19(25)14-3-5-15(20)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide?
4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide has a molecular weight of 439.74 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 108539348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).