N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide

C14H21FIN3O2 — CID 68935546

IUPACN-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide
SMILESC[N+]1(CCO)CCN(C(=O)Nc2cccc(F)c2)CC1.[I-]
InChIInChI=1S/C14H20FN3O2.HI/c1-18(9-10-19)7-5-17(6-8-18)14(20)16-13-4-2-3-12(15)11-13;/h2-4,11,19H,5-10H2,1H3;1H
InChIKeyCWOHWGKZEKKHCO-UHFFFAOYSA-N
MW409.24 g/mol
LogP-1.88
Rot. Bonds3

About N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide

N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide (PubChem CID 68935546) has the molecular formula C14H21FIN3O2 and a molecular weight of 409.24 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide
PubChem CID68935546
Molecular FormulaC14H21FIN3O2
Molecular Weight409.24 g/mol
Exact Mass409.07
IUPAC NameN-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide
SMILESC[N+]1(CCO)CCN(C(=O)Nc2cccc(F)c2)CC1.[I-]
InChIInChI=1S/C14H20FN3O2.HI/c1-18(9-10-19)7-5-17(6-8-18)14(20)16-13-4-2-3-12(15)11-13;/h2-4,11,19H,5-10H2,1H3;1H
InChIKeyCWOHWGKZEKKHCO-UHFFFAOYSA-N
XLogP-1.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)pyrrolidine-1-carboxamide
CID 6469622
N-(3-fluorophenyl)-4-(3-hydroxypropyl)piperazine-1-carboxamide;hydroiodide
CID 173123175
4-butan-2-yl-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113104260
N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide
CID 68934679
N-(3-fluorophenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 61131305
(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646365
1-N-(3-fluorophenyl)piperidine-1,4-dicarboxamide
CID 108893994
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide
CID 75449902
4-(1-aminobutan-2-yl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 63338979
4-(1-cyanoethyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 63340900

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide?
The IUPAC name of N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide (CID 68935546) is N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide.
What is the SMILES notation for N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide?
The canonical SMILES for N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide is C[N+]1(CCO)CCN(C(=O)Nc2cccc(F)c2)CC1.[I-].
What is the InChIKey of N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide?
The InChIKey is CWOHWGKZEKKHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2.HI/c1-18(9-10-19)7-5-17(6-8-18)14(20)16-13-4-2-3-12(15)11-13;/h2-4,11,19H,5-10H2,1H3;1H.
What are the key properties of N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide?
N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide has a molecular weight of 409.24 g/mol, XLogP of -1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carboxamide iodide is sourced from PubChem (CID 68935546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).