N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide

C22H22ClN3O2 — CID 108542293

IUPACN-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide
SMILESO=C(CCc1ccc(Cl)cc1)NCCNC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C22H22ClN3O2/c23-19-8-3-17(4-9-19)5-12-21(27)24-13-14-25-22(28)18-6-10-20(11-7-18)26-15-1-2-16-26/h1-4,6-11,15-16H,5,12-14H2,(H,24,27)(H,25,28)
InChIKeyXUXFXAOXYGHTFD-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.61
Rot. Bonds8

About N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide

N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide (PubChem CID 108542293) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide
PubChem CID108542293
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC NameN-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide
SMILESO=C(CCc1ccc(Cl)cc1)NCCNC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C22H22ClN3O2/c23-19-8-3-17(4-9-19)5-12-21(27)24-13-14-25-22(28)18-6-10-20(11-7-18)26-15-1-2-16-26/h1-4,6-11,15-16H,5,12-14H2,(H,24,27)(H,25,28)
InChIKeyXUXFXAOXYGHTFD-UHFFFAOYSA-N
XLogP3.61
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.61
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-(4-chlorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9403209
N-[2-[4-(4-chlorophenyl)butanoylamino]ethyl]benzamide
CID 110309420
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540157
4-chloro-N-[4-oxo-4-[2-(4-pyrazol-1-ylphenyl)ethylamino]butyl]benzamide
CID 26081615
N-[2-(4-fluorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9402673
ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate
CID 108573499
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108542124
N-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 108542296
4-phenyl-N-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]benzamide
CID 108538421
N-propyl-4-pyrrol-1-ylbenzamide
CID 24536436
4-pyrrol-1-yl-N-(2-pyrrol-1-ylethyl)benzamide
CID 110742702
4-chloro-N-[4-[2-(4-fluorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27256594

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide (CID 108542293) is N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide is O=C(CCc1ccc(Cl)cc1)NCCNC(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide?
The InChIKey is XUXFXAOXYGHTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c23-19-8-3-17(4-9-19)5-12-21(27)24-13-14-25-22(28)18-6-10-20(11-7-18)26-15-1-2-16-26/h1-4,6-11,15-16H,5,12-14H2,(H,24,27)(H,25,28).
What are the key properties of N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide?
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide has a molecular weight of 395.89 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 108542293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).