N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

C18H26FN3O2 — CID 108960698

IUPACN-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCN1CCN(C(=O)C(C)(C)C(=O)NCCc2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FN3O2/c1-18(2,17(24)22-12-10-21(3)11-13-22)16(23)20-9-8-14-4-6-15(19)7-5-14/h4-7H,8-13H2,1-3H3,(H,20,23)
InChIKeyMMPCXLMCACGRRS-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.28
Rot. Bonds5

About N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 108960698) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
PubChem CID108960698
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCN1CCN(C(=O)C(C)(C)C(=O)NCCc2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FN3O2/c1-18(2,17(24)22-12-10-21(3)11-13-22)16(23)20-9-8-14-4-6-15(19)7-5-14/h4-7H,8-13H2,1-3H3,(H,20,23)
InChIKeyMMPCXLMCACGRRS-UHFFFAOYSA-N
XLogP1.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-(2-phenylethyl)propanamide
CID 108960695
N-[2-(4-fluorophenyl)ethyl]-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046101
3-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(2-phenylethyl)propanamide
CID 108963817
3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
CID 108960862
N-[2-(4-fluorophenyl)ethyl]-2,2-dimethylbutanamide
CID 132962553
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
CID 108959823
methyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964231
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108902115
N-(3,4-difluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964253
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108959319
3-amino-N-[2-(4-fluorophenyl)ethyl]-2,2,3-trimethylbutanamide
CID 65265022
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108902217

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (CID 108960698) is N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is CN1CCN(C(=O)C(C)(C)C(=O)NCCc2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is MMPCXLMCACGRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-18(2,17(24)22-12-10-21(3)11-13-22)16(23)20-9-8-14-4-6-15(19)7-5-14/h4-7H,8-13H2,1-3H3,(H,20,23).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 335.42 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108960698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).