N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide

C22H37FN6 — CID 111148547

IUPACN-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H37FN6/c1-4-24-22(25-17-19(2)18-27-11-9-26(3)10-12-27)29-15-13-28(14-16-29)21-8-6-5-7-20(21)23/h5-8,19H,4,9-18H2,1-3H3,(H,24,25)
InChIKeyMAMHKURMAWDASH-UHFFFAOYSA-N
MW404.58 g/mol
LogP1.80
Rot. Bonds6

About N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide

N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide (PubChem CID 111148547) has the molecular formula C22H37FN6 and a molecular weight of 404.58 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
PubChem CID111148547
Molecular FormulaC22H37FN6
Molecular Weight404.58 g/mol
Exact Mass404.31
IUPAC NameN-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H37FN6/c1-4-24-22(25-17-19(2)18-27-11-9-26(3)10-12-27)29-15-13-28(14-16-29)21-8-6-5-7-20(21)23/h5-8,19H,4,9-18H2,1-3H3,(H,24,25)
InChIKeyMAMHKURMAWDASH-UHFFFAOYSA-N
XLogP1.80
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111184921
N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 111148962
N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111243175
N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111243174
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427576
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 109450545
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111148463
N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148180
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111148462
N-ethyl-4-(2-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111148363
N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111148369
N-ethyl-4-(2-fluorophenyl)-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111149157

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide (CID 111148547) is N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide is CCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is MAMHKURMAWDASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN6/c1-4-24-22(25-17-19(2)18-27-11-9-26(3)10-12-27)29-15-13-28(14-16-29)21-8-6-5-7-20(21)23/h5-8,19H,4,9-18H2,1-3H3,(H,24,25).
What are the key properties of N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide?
N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 404.58 g/mol, XLogP of 1.80, 6 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'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111148547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).