N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide

C23H24ClN3O3 — CID 108541231

IUPACN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide
SMILESCc1cc(OCC(=O)NCCNC(=O)c2ccc(-n3cccc3)cc2)cc(C)c1Cl
InChIInChI=1S/C23H24ClN3O3/c1-16-13-20(14-17(2)22(16)24)30-15-21(28)25-9-10-26-23(29)18-5-7-19(8-6-18)27-11-3-4-12-27/h3-8,11-14H,9-10,15H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyJRQIBOJQTKPZIO-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.67
Rot. Bonds8

About N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide

N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide (PubChem CID 108541231) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide
PubChem CID108541231
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC NameN-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide
SMILESCc1cc(OCC(=O)NCCNC(=O)c2ccc(-n3cccc3)cc2)cc(C)c1Cl
InChIInChI=1S/C23H24ClN3O3/c1-16-13-20(14-17(2)22(16)24)30-15-21(28)25-9-10-26-23(29)18-5-7-19(8-6-18)27-11-3-4-12-27/h3-8,11-14H,9-10,15H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyJRQIBOJQTKPZIO-UHFFFAOYSA-N
XLogP3.67
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide
CID 108539348
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]-2,3-dimethylquinoxaline-6-carboxamide
CID 108541227
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3,5-dihydroxybenzamide
CID 108541263
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-methoxyphenoxy)acetamide
CID 108541249
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2,4-dimethylphenoxy)acetamide
CID 108539806
ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate
CID 108573499
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]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083196
N-propyl-4-pyrrol-1-ylbenzamide
CID 24536436
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide
CID 108542293

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide (CID 108541231) is N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide is Cc1cc(OCC(=O)NCCNC(=O)c2ccc(-n3cccc3)cc2)cc(C)c1Cl.
What is the InChIKey of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide?
The InChIKey is JRQIBOJQTKPZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-16-13-20(14-17(2)22(16)24)30-15-21(28)25-9-10-26-23(29)18-5-7-19(8-6-18)27-11-3-4-12-27/h3-8,11-14H,9-10,15H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide?
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide has a molecular weight of 425.92 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 108541231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).