4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide

C17H23FN4O2 — CID 119152873

IUPAC4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(O)c1cccc(F)c1)N1CCN(C2CC2)C(=O)C1
InChIInChI=1S/C17H23FN4O2/c1-19-17(20-10-15(23)12-3-2-4-13(18)9-12)21-7-8-22(14-5-6-14)16(24)11-21/h2-4,9,14-15,23H,5-8,10-11H2,1H3,(H,19,20)
InChIKeyZVSNVAIKEPREMJ-UHFFFAOYSA-N
MW334.39 g/mol
LogP0.74
Rot. Bonds4

About 4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide

4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide (PubChem CID 119152873) has the molecular formula C17H23FN4O2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
PubChem CID119152873
Molecular FormulaC17H23FN4O2
Molecular Weight334.39 g/mol
Exact Mass334.18
IUPAC Name4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(O)c1cccc(F)c1)N1CCN(C2CC2)C(=O)C1
InChIInChI=1S/C17H23FN4O2/c1-19-17(20-10-15(23)12-3-2-4-13(18)9-12)21-7-8-22(14-5-6-14)16(24)11-21/h2-4,9,14-15,23H,5-8,10-11H2,1H3,(H,19,20)
InChIKeyZVSNVAIKEPREMJ-UHFFFAOYSA-N
XLogP0.74
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-cyclopropyl-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119152887
4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119157230
4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119152916
4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119160848
4-cyclopropyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119155428
4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119159998
4-cyclopropyl-N'-methyl-N-[(1-methylcyclopropyl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119162701
4-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119156477
1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 52532707
1-(cyclobutanecarbonyl)-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
CID 97206238
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726254
1-cyclopropyl-4-(2-phenylpropanoyl)piperazin-2-one
CID 119034196

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide?
The IUPAC name of 4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide (CID 119152873) is 4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for 4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for 4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide is C/N=C(\NCC(O)c1cccc(F)c1)N1CCN(C2CC2)C(=O)C1.
What is the InChIKey of 4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide?
The InChIKey is ZVSNVAIKEPREMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-19-17(20-10-15(23)12-3-2-4-13(18)9-12)21-7-8-22(14-5-6-14)16(24)11-21/h2-4,9,14-15,23H,5-8,10-11H2,1H3,(H,19,20).
What are the key properties of 4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide?
4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide has a molecular weight of 334.39 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 119152873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).