N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide

C22H21ClN2O3 — CID 22515506

IUPACN-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide
SMILESCOc1ccc(NC(=O)C(=O)c2cc(C)n(-c3cccc(C)c3)c2C)cc1Cl
InChIInChI=1S/C22H21ClN2O3/c1-13-6-5-7-17(10-13)25-14(2)11-18(15(25)3)21(26)22(27)24-16-8-9-20(28-4)19(23)12-16/h5-12H,1-4H3,(H,24,27)
InChIKeyPMFFDVHYPDRCKU-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.89
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide

N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide (PubChem CID 22515506) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide
PubChem CID22515506
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide
SMILESCOc1ccc(NC(=O)C(=O)c2cc(C)n(-c3cccc(C)c3)c2C)cc1Cl
InChIInChI=1S/C22H21ClN2O3/c1-13-6-5-7-17(10-13)25-14(2)11-18(15(25)3)21(26)22(27)24-16-8-9-20(28-4)19(23)12-16/h5-12H,1-4H3,(H,24,27)
InChIKeyPMFFDVHYPDRCKU-UHFFFAOYSA-N
XLogP4.89
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 26695119
N-(5-acetamido-2-methoxyphenyl)-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 29294399
2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 2423054
N-(4-bromophenyl)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoacetamide
CID 22515509
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
N-(3-chloro-4-methoxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108791811
N-(3-chloro-4-methoxyphenyl)-N'-(2,4-dimethylphenyl)oxamide
CID 44999396
N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 4571026
N-[2-(3-methoxyanilino)-2-oxoethyl]-N,2,5-trimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 47005438
N'-(2-chloro-4,6-dimethylphenyl)-N-(3-chloro-4-methoxyphenyl)oxamide
CID 108501287
N-(3-chloro-4-methoxyphenyl)-2-methoxy-3-methylbenzamide
CID 2993738

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide (CID 22515506) is N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide is COc1ccc(NC(=O)C(=O)c2cc(C)n(-c3cccc(C)c3)c2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide?
The InChIKey is PMFFDVHYPDRCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-13-6-5-7-17(10-13)25-14(2)11-18(15(25)3)21(26)22(27)24-16-8-9-20(28-4)19(23)12-16/h5-12H,1-4H3,(H,24,27).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide?
N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide has a molecular weight of 396.87 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 22515506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).