3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide

C23H29ClN4O2 — CID 55492554

IUPAC3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCC(=O)NC(CC(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O2/c1-16-14-20(8-9-22(16)28-12-10-27(3)11-13-28)26-23(30)15-21(25-17(2)29)18-4-6-19(24)7-5-18/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyOSXOTXAJIVUMRE-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.61
Rot. Bonds6

About 3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide

3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 55492554) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID55492554
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCC(=O)NC(CC(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O2/c1-16-14-20(8-9-22(16)28-12-10-27(3)11-13-28)26-23(30)15-21(25-17(2)29)18-4-6-19(24)7-5-18/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyOSXOTXAJIVUMRE-UHFFFAOYSA-N
XLogP3.61
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51273382
3-acetamido-3-(4-chlorophenyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanamide
CID 49169432
3-acetamido-3-(4-chlorophenyl)-N-(4-methylphenyl)propanamide
CID 51194875
3-acetamido-3-(4-chlorophenyl)-N-(3-pyrrolidin-1-ylphenyl)propanamide
CID 55876842
3-acetamido-3-(4-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 51314280
(3R)-3-acetamido-N-(3-chloro-4-methylphenyl)-3-phenylpropanamide
CID 2665891
3-acetamido-N-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)propanamide
CID 51195326
3-acetamido-3-(4-chlorophenyl)-N-(3,5-difluorophenyl)propanamide
CID 51271181
3-acetamido-3-(4-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]propanamide
CID 55379526
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide
CID 39726957
2-(2-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 24535268
3-acetamido-3-(4-chlorophenyl)-N-(3-cyanophenyl)propanamide
CID 51195259

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 55492554) is 3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide is CC(=O)NC(CC(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is OSXOTXAJIVUMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-16-14-20(8-9-22(16)28-12-10-27(3)11-13-28)26-23(30)15-21(25-17(2)29)18-4-6-19(24)7-5-18/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide?
3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 428.96 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 55492554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).