2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide

C22H26ClN3O2 — CID 113177050

IUPAC2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCC(=O)N(CC(=O)Nc1c(C)cc(C)cc1Cl)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H26ClN3O2/c1-15-12-16(2)22(20(23)13-15)24-21(28)14-26(17(3)27)19-8-6-18(7-9-19)25-10-4-5-11-25/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,28)
InChIKeyOCTKUHNEBLOKFC-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.55
Rot. Bonds5

About 2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide

2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide (PubChem CID 113177050) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide
PubChem CID113177050
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCC(=O)N(CC(=O)Nc1c(C)cc(C)cc1Cl)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H26ClN3O2/c1-15-12-16(2)22(20(23)13-15)24-21(28)14-26(17(3)27)19-8-6-18(7-9-19)25-10-4-5-11-25/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,28)
InChIKeyOCTKUHNEBLOKFC-UHFFFAOYSA-N
XLogP4.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(3-chloro-4-methylphenyl)acetamide
CID 113177048
2-(4-acetamido-N-acetylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 113175984
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 113175336
2-(N-acetyl-3-methylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 113167577
2-(N-acetyl-3,5-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113168582
N-(4-acetamidophenyl)-2-(N-acetyl-4-pyrrolidin-1-ylanilino)acetamide
CID 113177065
2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-phenylacetamide
CID 113177016
2-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]-N-(2,4-dimethylphenyl)acetamide
CID 113177416
2-(N,4-diacetylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 113175646
2-(N-acetyl-5-chloro-2-methylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 113171939
2-(N-acetyl-4-piperidin-1-ylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 113177176
2-(N,4-diacetylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 113175689

Frequently Asked Questions

What is the IUPAC name of 2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The IUPAC name of 2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide (CID 113177050) is 2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide is CC(=O)N(CC(=O)Nc1c(C)cc(C)cc1Cl)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The InChIKey is OCTKUHNEBLOKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-15-12-16(2)22(20(23)13-15)24-21(28)14-26(17(3)27)19-8-6-18(7-9-19)25-10-4-5-11-25/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,28).
What are the key properties of 2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide?
2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide has a molecular weight of 399.92 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide is sourced from PubChem (CID 113177050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).