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

C16H33F3IN5O — CID 109378645

IUPACN-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H32F3N5O.HI/c1-14(16(17,18)19)23-8-10-24(11-9-23)15(20-2)21-6-5-7-22(3)12-13-25-4;/h14H,5-13H2,1-4H3,(H,20,21);1H
InChIKeyNAOKODBKSPZVAH-UHFFFAOYSA-N
MW495.37 g/mol
LogP1.72
Rot. Bonds8

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

N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378645) has the molecular formula C16H33F3IN5O and a molecular weight of 495.37 g/mol. Its IUPAC name is N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378645
Molecular FormulaC16H33F3IN5O
Molecular Weight495.37 g/mol
Exact Mass495.17
IUPAC NameN-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H32F3N5O.HI/c1-14(16(17,18)19)23-8-10-24(11-9-23)15(20-2)21-6-5-7-22(3)12-13-25-4;/h14H,5-13H2,1-4H3,(H,20,21);1H
InChIKeyNAOKODBKSPZVAH-UHFFFAOYSA-N
XLogP1.72
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 51.72
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378645) is N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCN(C)CCOC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NAOKODBKSPZVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5O.HI/c1-14(16(17,18)19)23-8-10-24(11-9-23)15(20-2)21-6-5-7-22(3)12-13-25-4;/h14H,5-13H2,1-4H3,(H,20,21);1H.
What are the key properties of N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 495.37 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).