N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide

C19H30FN5 — CID 111148855

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCN1CCC(CN/C(=N\C)N2CCN(c3ccccc3F)CC2)C1
InChIInChI=1S/C19H30FN5/c1-3-23-9-8-16(15-23)14-22-19(21-2)25-12-10-24(11-13-25)18-7-5-4-6-17(18)20/h4-7,16H,3,8-15H2,1-2H3,(H,21,22)
InChIKeyRFUPSSVKGGEWMG-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.86
Rot. Bonds4

About N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide

N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111148855) has the molecular formula C19H30FN5 and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111148855
Molecular FormulaC19H30FN5
Molecular Weight347.48 g/mol
Exact Mass347.25
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCN1CCC(CN/C(=N\C)N2CCN(c3ccccc3F)CC2)C1
InChIInChI=1S/C19H30FN5/c1-3-23-9-8-16(15-23)14-22-19(21-2)25-12-10-24(11-13-25)18-7-5-4-6-17(18)20/h4-7,16H,3,8-15H2,1-2H3,(H,21,22)
InChIKeyRFUPSSVKGGEWMG-UHFFFAOYSA-N
XLogP1.86
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
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

4-(2-hydroxyphenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111185858
N-[(1-ethylpiperidin-3-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110960917
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451178
N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111233973
N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149259
4-(2-hydroxyphenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 111186368
N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109428071
4-benzyl-N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959635
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 109450801
N-cyclobutyl-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 119153263
N-[(1-ethylpiperidin-3-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426437
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148745

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (CID 111148855) is N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is CCN1CCC(CN/C(=N\C)N2CCN(c3ccccc3F)CC2)C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is RFUPSSVKGGEWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5/c1-3-23-9-8-16(15-23)14-22-19(21-2)25-12-10-24(11-13-25)18-7-5-4-6-17(18)20/h4-7,16H,3,8-15H2,1-2H3,(H,21,22).
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 347.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111148855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).