3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide

C18H26FN3O2 — CID 108960862

IUPAC3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
SMILESCCN1CCN(C(=O)C(C)(C)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FN3O2/c1-4-21-9-11-22(12-10-21)17(24)18(2,3)16(23)20-13-14-5-7-15(19)8-6-14/h5-8H,4,9-13H2,1-3H3,(H,20,23)
InChIKeyHSJGDBAXIBZVNR-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.63
Rot. Bonds5

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

3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide (PubChem CID 108960862) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
PubChem CID108960862
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
SMILESCCN1CCN(C(=O)C(C)(C)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FN3O2/c1-4-21-9-11-22(12-10-21)17(24)18(2,3)16(23)20-13-14-5-7-15(19)8-6-14/h5-8H,4,9-13H2,1-3H3,(H,20,23)
InChIKeyHSJGDBAXIBZVNR-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
CID 108959823
2-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2-oxoacetamide
CID 108529654
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960867
3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108960856
1-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 113197344
N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108960698
N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958370
ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108961528
6-(4-ethylpiperazine-1-carbonyl)-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109096789
(4-ethylpiperazin-1-yl)-[5-[(4-fluorophenyl)methylamino]-2-pyridinyl]methanone
CID 109186613
N-cyclopropyl-N'-[(4-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108957398
N-[(4-chlorophenyl)methyl]-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
CID 108959825

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide (CID 108960862) is 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide is CCN1CCN(C(=O)C(C)(C)C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide?
The InChIKey is HSJGDBAXIBZVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-4-21-9-11-22(12-10-21)17(24)18(2,3)16(23)20-13-14-5-7-15(19)8-6-14/h5-8H,4,9-13H2,1-3H3,(H,20,23).
What are the key properties of 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide?
3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide has a molecular weight of 335.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108960862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).