N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C16H32F3IN4O — CID 109376594

IUPACN'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H31F3N4O.HI/c1-13(2)5-11-24-12-6-21-15(20-4)23-9-7-22(8-10-23)14(3)16(17,18)19;/h13-14H,5-12H2,1-4H3,(H,20,21);1H
InChIKeyNJNXKFKSZJLFIQ-UHFFFAOYSA-N
MW480.36 g/mol
LogP2.81
Rot. Bonds7

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

N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376594) has the molecular formula C16H32F3IN4O and a molecular weight of 480.36 g/mol. Its IUPAC name is N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376594
Molecular FormulaC16H32F3IN4O
Molecular Weight480.36 g/mol
Exact Mass480.16
IUPAC NameN'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H31F3N4O.HI/c1-13(2)5-11-24-12-6-21-15(20-4)23-9-7-22(8-10-23)14(3)16(17,18)19;/h13-14H,5-12H2,1-4H3,(H,20,21);1H
InChIKeyNJNXKFKSZJLFIQ-UHFFFAOYSA-N
XLogP2.81
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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;hydroiodide
CID 109376270
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
N'-(2-butoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376316

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376594) is N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCOCCC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NJNXKFKSZJLFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O.HI/c1-13(2)5-11-24-12-6-21-15(20-4)23-9-7-22(8-10-23)14(3)16(17,18)19;/h13-14H,5-12H2,1-4H3,(H,20,21);1H.
What are the key properties of N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 480.36 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).