N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

C23H40N6O — CID 111186292

IUPACN-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H40N6O/c1-3-24-23(25-11-7-8-12-27-15-13-26(4-2)14-16-27)29-19-17-28(18-20-29)21-9-5-6-10-22(21)30/h5-6,9-10,30H,3-4,7-8,11-20H2,1-2H3,(H,24,25)
InChIKeySOHSYGVSZNDWEW-UHFFFAOYSA-N
MW416.61 g/mol
LogP1.90
Rot. Bonds8

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

N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (PubChem CID 111186292) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
PubChem CID111186292
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC NameN-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C23H40N6O/c1-3-24-23(25-11-7-8-12-27-15-13-26(4-2)14-16-27)29-19-17-28(18-20-29)21-9-5-6-10-22(21)30/h5-6,9-10,30H,3-4,7-8,11-20H2,1-2H3,(H,24,25)
InChIKeySOHSYGVSZNDWEW-UHFFFAOYSA-N
XLogP1.90
TPSA57.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 110959693
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185280
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(4-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186028
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185206
1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111185910
N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111148369
4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111177377
N'-(3-butoxypropyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185673
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide
CID 111185994

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (CID 111186292) is N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\CCCCN1CCN(CC)CC1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
The InChIKey is SOHSYGVSZNDWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c1-3-24-23(25-11-7-8-12-27-15-13-26(4-2)14-16-27)29-19-17-28(18-20-29)21-9-5-6-10-22(21)30/h5-6,9-10,30H,3-4,7-8,11-20H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide has a molecular weight of 416.61 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111186292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).