N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide

C13H19FN3O+ — CID 68939615

IUPACN-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide
SMILESC[N+]1(C)CCN(C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C13H18FN3O/c1-17(2)8-6-16(7-9-17)13(18)15-12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3/p+1
InChIKeyBITFFWCLWQNVOG-UHFFFAOYSA-O
MW252.31 g/mol
LogP1.75
Rot. Bonds1

About N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide

N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide (PubChem CID 68939615) has the molecular formula C13H19FN3O+ and a molecular weight of 252.31 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide
PubChem CID68939615
Molecular FormulaC13H19FN3O+
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide
SMILESC[N+]1(C)CCN(C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C13H18FN3O/c1-17(2)8-6-16(7-9-17)13(18)15-12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3/p+1
InChIKeyBITFFWCLWQNVOG-UHFFFAOYSA-O
XLogP1.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide
CID 68934679
N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide
CID 68935546
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
N-(3-fluorophenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 61131305
4-butan-2-yl-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113104260
1-N-(3-fluorophenyl)piperidine-1,4-dicarboxamide
CID 108893994
(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646365
4-(1-cyanoethyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 63340900
4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113111648
3-amino-N-(3-fluorophenyl)azetidine-1-carboxamide;hydrochloride
CID 139034966
7-(benzenesulfonyl)-N-(3-fluorophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 3233457
N-(3-fluorophenyl)-4-(3-hydroxypropyl)piperazine-1-carboxamide;hydroiodide
CID 173123175

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide (CID 68939615) is N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide is C[N+]1(C)CCN(C(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide?
The InChIKey is BITFFWCLWQNVOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18FN3O/c1-17(2)8-6-16(7-9-17)13(18)15-12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3/p+1.
What are the key properties of N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide?
N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide has a molecular weight of 252.31 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide is sourced from PubChem (CID 68939615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).