3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide

C20H21F2N3O2 — CID 108949367

IUPAC3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCN(Cc2ccccc2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C20H21F2N3O2/c21-16-6-7-18(17(22)12-16)23-19(26)13-20(27)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,26)
InChIKeyNHLJZVTUBYIOTF-UHFFFAOYSA-N
MW373.40 g/mol
LogP2.64
Rot. Bonds5

About 3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide

3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide (PubChem CID 108949367) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide
PubChem CID108949367
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Name3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCN(Cc2ccccc2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C20H21F2N3O2/c21-16-6-7-18(17(22)12-16)23-19(26)13-20(27)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,26)
InChIKeyNHLJZVTUBYIOTF-UHFFFAOYSA-N
XLogP2.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.64
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-(2,4-difluorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950727
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide
CID 108949335
3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
CID 108949310
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(1-benzylpiperidin-4-yl)-3-(2,4-difluorophenyl)urea
CID 972217
3-(4-benzylpiperazin-1-yl)-3-oxo-N-(2-propan-2-ylphenyl)propanamide
CID 108949326
4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 2957495
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108952804
2-(4-benzylpiperazin-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 44902185
2-(4-benzylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 2697464
N-(4-chloro-2-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258674

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide (CID 108949367) is 3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide is O=C(CC(=O)N1CCN(Cc2ccccc2)CC1)Nc1ccc(F)cc1F.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide?
The InChIKey is NHLJZVTUBYIOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c21-16-6-7-18(17(22)12-16)23-19(26)13-20(27)25-10-8-24(9-11-25)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,26).
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide?
3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide has a molecular weight of 373.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide is sourced from PubChem (CID 108949367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).