N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide

C13H18F2IN3O — CID 68934679

IUPACN-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide
SMILESC[N+]1(C)CCN(C(=O)Nc2cc(F)cc(F)c2)CC1.[I-]
InChIInChI=1S/C13H17F2N3O.HI/c1-18(2)5-3-17(4-6-18)13(19)16-12-8-10(14)7-11(15)9-12;/h7-9H,3-6H2,1-2H3;1H
InChIKeyKCKOLUURWHIUEP-UHFFFAOYSA-N
MW397.21 g/mol
LogP-1.11
Rot. Bonds1

About N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide

N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide (PubChem CID 68934679) has the molecular formula C13H18F2IN3O and a molecular weight of 397.21 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide
PubChem CID68934679
Molecular FormulaC13H18F2IN3O
Molecular Weight397.21 g/mol
Exact Mass397.05
IUPAC NameN-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide
SMILESC[N+]1(C)CCN(C(=O)Nc2cc(F)cc(F)c2)CC1.[I-]
InChIInChI=1S/C13H17F2N3O.HI/c1-18(2)5-3-17(4-6-18)13(19)16-12-8-10(14)7-11(15)9-12;/h7-9H,3-6H2,1-2H3;1H
InChIKeyKCKOLUURWHIUEP-UHFFFAOYSA-N
XLogP-1.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide
CID 68939615
N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide
CID 68935546
N-(3-chloro-5-fluorophenyl)azepane-1-carboxamide
CID 103774779
N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50753236
N-(3-chloro-5-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 103774793
N-(3,5-difluorophenyl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335147
1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962
N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
CID 118776657
N,4,4-trimethylpiperazin-4-ium-1-carboxamide
CID 20728475
(3R)-1-[(3,5-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120122
3-(diethylamino)-N-(3,5-difluorophenyl)azetidine-1-carboxamide
CID 23140142
N-(3,5-difluorophenyl)-4-[2-(2-methylpropanoylamino)ethyl]piperidine-1-carboxamide
CID 91903683

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide?
The IUPAC name of N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide (CID 68934679) is N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide.
What is the SMILES notation for N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide?
The canonical SMILES for N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide is C[N+]1(C)CCN(C(=O)Nc2cc(F)cc(F)c2)CC1.[I-].
What is the InChIKey of N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide?
The InChIKey is KCKOLUURWHIUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O.HI/c1-18(2)5-3-17(4-6-18)13(19)16-12-8-10(14)7-11(15)9-12;/h7-9H,3-6H2,1-2H3;1H.
What are the key properties of N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide?
N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide has a molecular weight of 397.21 g/mol, XLogP of -1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide is sourced from PubChem (CID 68934679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).