N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide

C21H34FN5O — CID 111148369

IUPACN-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCOCC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H34FN5O/c1-2-23-21(24-9-5-6-10-25-15-17-28-18-16-25)27-13-11-26(12-14-27)20-8-4-3-7-19(20)22/h3-4,7-8H,2,5-6,9-18H2,1H3,(H,23,24)
InChIKeyNSPYUTPFGUMTQY-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.03
Rot. Bonds7

About N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide

N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide (PubChem CID 111148369) has the molecular formula C21H34FN5O and a molecular weight of 391.54 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
PubChem CID111148369
Molecular FormulaC21H34FN5O
Molecular Weight391.54 g/mol
Exact Mass391.27
IUPAC NameN-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCOCC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H34FN5O/c1-2-23-21(24-9-5-6-10-25-15-17-28-18-16-25)27-13-11-26(12-14-27)20-8-4-3-7-19(20)22/h3-4,7-8H,2,5-6,9-18H2,1H3,(H,23,24)
InChIKeyNSPYUTPFGUMTQY-UHFFFAOYSA-N
XLogP2.03
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.03
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-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 111148962
4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111177377
1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111762224
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
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111186811
N-ethyl-4-(3-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111290767
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111148463
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110959850
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide (CID 111148369) is N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide is CCN/C(=N\CCCCN1CCOCC1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide?
The InChIKey is NSPYUTPFGUMTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O/c1-2-23-21(24-9-5-6-10-25-15-17-28-18-16-25)27-13-11-26(12-14-27)20-8-4-3-7-19(20)22/h3-4,7-8H,2,5-6,9-18H2,1H3,(H,23,24).
What are the key properties of N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide?
N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide has a molecular weight of 391.54 g/mol, XLogP of 2.03, 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-morpholin-4-ylbutyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111148369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).