2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide

C22H22ClN3O3 — CID 35335874

IUPAC2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide
SMILESCOCC(=O)Nc1ccc(NC(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)cc1
InChIInChI=1S/C22H22ClN3O3/c1-14-4-5-15(2)26(14)18-10-11-20(23)19(12-18)22(28)25-17-8-6-16(7-9-17)24-21(27)13-29-3/h4-12H,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyODKGYVWUITVDKR-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.58
Rot. Bonds6

About 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide

2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide (PubChem CID 35335874) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide
PubChem CID35335874
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide
SMILESCOCC(=O)Nc1ccc(NC(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)cc1
InChIInChI=1S/C22H22ClN3O3/c1-14-4-5-15(2)26(14)18-10-11-20(23)19(12-18)22(28)25-17-8-6-16(7-9-17)24-21(27)13-29-3/h4-12H,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyODKGYVWUITVDKR-UHFFFAOYSA-N
XLogP4.58
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide
CID 33126560
N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide
CID 55509482
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-(1-methylpyrazol-3-yl)benzamide
CID 24627356
N-(4-chloro-3-fluorophenyl)-2-methoxyacetamide
CID 60776246
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-1-methylpyrazole-5-carboxamide
CID 131940972
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-nitrobenzamide
CID 38327882
2-ethyl-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 131924834
N-[4-[(2-methoxyacetyl)amino]phenyl]-4-methylpyrimidine-5-carboxamide
CID 131904571
2-iodo-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-methylbenzamide
CID 55690697
2-chloro-N-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-3-methylbenzamide
CID 131927811
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275137

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide?
The IUPAC name of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide (CID 35335874) is 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide.
What is the SMILES notation for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide?
The canonical SMILES for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide is COCC(=O)Nc1ccc(NC(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide?
The InChIKey is ODKGYVWUITVDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-14-4-5-15(2)26(14)18-10-11-20(23)19(12-18)22(28)25-17-8-6-16(7-9-17)24-21(27)13-29-3/h4-12H,13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide?
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide has a molecular weight of 411.89 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide is sourced from PubChem (CID 35335874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).