N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide

C20H25FN3O+ — CID 6965904

IUPACN-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C20H24FN3O/c1-2-20(25)22-17-7-9-18(10-8-17)24-13-11-23(12-14-24)15-16-5-3-4-6-19(16)21/h3-10H,2,11-15H2,1H3,(H,22,25)/p+1
InChIKeyTUOYAEPOLIHVSQ-UHFFFAOYSA-O
MW342.44 g/mol
LogP2.08
Rot. Bonds5

About N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide

N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide (PubChem CID 6965904) has the molecular formula C20H25FN3O+ and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide
PubChem CID6965904
Molecular FormulaC20H25FN3O+
Molecular Weight342.44 g/mol
Exact Mass342.20
IUPAC NameN-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C20H24FN3O/c1-2-20(25)22-17-7-9-18(10-8-17)24-13-11-23(12-14-24)15-16-5-3-4-6-19(16)21/h3-10H,2,11-15H2,1H3,(H,22,25)/p+1
InChIKeyTUOYAEPOLIHVSQ-UHFFFAOYSA-O
XLogP2.08
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide 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

N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
CID 650852
3-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]-4-methylbenzamide
CID 2213937
5-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]furan-2-carboxamide
CID 2213842
4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801028
N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-(2-fluorophenyl)propanamide
CID 17400855
N-[4-(4-acetylpiperazin-1-yl)phenyl]propanamide
CID 711710
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
N-[4-(4-pyrrolidin-1-ylanilino)phenyl]propanamide
CID 112988748
3-[(2-fluorophenyl)methylamino]-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109020960
N-ethyl-2-(2-fluorophenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
CID 8960473
3-[(2-fluorophenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 109020961
N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 6984365

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide?
The IUPAC name of N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide (CID 6965904) is N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1.
What is the InChIKey of N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide?
The InChIKey is TUOYAEPOLIHVSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24FN3O/c1-2-20(25)22-17-7-9-18(10-8-17)24-13-11-23(12-14-24)15-16-5-3-4-6-19(16)21/h3-10H,2,11-15H2,1H3,(H,22,25)/p+1.
What are the key properties of N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide?
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide has a molecular weight of 342.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenyl]propanamide is sourced from PubChem (CID 6965904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).