N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H32F3IN4O — CID 109376492

IUPACN-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCOCCC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1.I
InChIInChI=1S/C17H31F3N4O.HI/c1-4-25-12-7-16(5-6-16)13-22-15(21-3)24-10-8-23(9-11-24)14(2)17(18,19)20;/h14H,4-13H2,1-3H3,(H,21,22);1H
InChIKeyRMFQKGQLDFTXPW-UHFFFAOYSA-N
MW492.37 g/mol
LogP2.95
Rot. Bonds7

About N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376492) has the molecular formula C17H32F3IN4O and a molecular weight of 492.37 g/mol. Its IUPAC name is N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376492
Molecular FormulaC17H32F3IN4O
Molecular Weight492.37 g/mol
Exact Mass492.16
IUPAC NameN-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCOCCC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1.I
InChIInChI=1S/C17H31F3N4O.HI/c1-4-25-12-7-16(5-6-16)13-22-15(21-3)24-10-8-23(9-11-24)14(2)17(18,19)20;/h14H,4-13H2,1-3H3,(H,21,22);1H
InChIKeyRMFQKGQLDFTXPW-UHFFFAOYSA-N
XLogP2.95
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 52.95
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-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376493
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376496
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376497
N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376984
N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376985
N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377452
N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377484
N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377485
N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378150
N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378322
N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378330
N'-(2,2-diethyl-4-hydroxybutyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378331

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376492) is N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCOCCC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CC1.I.
What is the InChIKey of N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is RMFQKGQLDFTXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O.HI/c1-4-25-12-7-16(5-6-16)13-22-15(21-3)24-10-8-23(9-11-24)14(2)17(18,19)20;/h14H,4-13H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 492.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).