N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C17H34F3N5O — CID 109379438

IUPACN-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)CCOC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H34F3N5O/c1-5-21-16(22-7-6-8-23(3)13-14-26-4)25-11-9-24(10-12-25)15(2)17(18,19)20/h15H,5-14H2,1-4H3,(H,21,22)
InChIKeyCPMHAIIMKLAXSG-UHFFFAOYSA-N
MW381.49 g/mol
LogP1.49
Rot. Bonds9

About N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379438) has the molecular formula C17H34F3N5O and a molecular weight of 381.49 g/mol. Its IUPAC name is N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379438
Molecular FormulaC17H34F3N5O
Molecular Weight381.49 g/mol
Exact Mass381.27
IUPAC NameN-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)CCOC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H34F3N5O/c1-5-21-16(22-7-6-8-23(3)13-14-26-4)25-11-9-24(10-12-25)15(2)17(18,19)20/h15H,5-14H2,1-4H3,(H,21,22)
InChIKeyCPMHAIIMKLAXSG-UHFFFAOYSA-N
XLogP1.49
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 51.49
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

2-Methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376174
N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376175
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376216
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376217
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376246
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376247
N-ethyl-N'-(2-methoxy-2-methylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376271
N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376278
N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376279
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376310
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376311

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379438) is N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCN(C)CCOC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is CPMHAIIMKLAXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34F3N5O/c1-5-21-16(22-7-6-8-23(3)13-14-26-4)25-11-9-24(10-12-25)15(2)17(18,19)20/h15H,5-14H2,1-4H3,(H,21,22).
What are the key properties of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 381.49 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).