N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide

C22H37FN6 — CID 111148962

IUPACN-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H37FN6/c1-3-24-22(25-10-6-7-11-27-14-12-26(2)13-15-27)29-18-16-28(17-19-29)21-9-5-4-8-20(21)23/h4-5,8-9H,3,6-7,10-19H2,1-2H3,(H,24,25)
InChIKeyPFYOMFXYMFDKLU-UHFFFAOYSA-N
MW404.58 g/mol
LogP1.94
Rot. Bonds7

About N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide

N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide (PubChem CID 111148962) has the molecular formula C22H37FN6 and a molecular weight of 404.58 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
PubChem CID111148962
Molecular FormulaC22H37FN6
Molecular Weight404.58 g/mol
Exact Mass404.31
IUPAC NameN-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H37FN6/c1-3-24-22(25-10-6-7-11-27-14-12-26(2)13-15-27)29-18-16-28(17-19-29)21-9-5-4-8-20(21)23/h4-5,8-9H,3,6-7,10-19H2,1-2H3,(H,24,25)
InChIKeyPFYOMFXYMFDKLU-UHFFFAOYSA-N
XLogP1.94
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111148369
methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111149133
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111186292
N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111148547
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111148463
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111148462
N-ethyl-4-(2-fluorophenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111148669
4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111177377
N-ethyl-4-(2-fluorophenyl)-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
CID 111148361
N-cyclopropyl-4-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]butanamide;hydroiodide
CID 111148810
N-ethyl-4-(4-fluorophenyl)-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111165309

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide (CID 111148962) is N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide is CCN/C(=N\CCCCN1CCN(C)CC1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide?
The InChIKey is PFYOMFXYMFDKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN6/c1-3-24-22(25-10-6-7-11-27-14-12-26(2)13-15-27)29-18-16-28(17-19-29)21-9-5-4-8-20(21)23/h4-5,8-9H,3,6-7,10-19H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide?
N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide has a molecular weight of 404.58 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111148962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).