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

C18H34F3IN4O — CID 109377452

IUPACN-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(CCOC)CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H33F3N4O.HI/c1-15(18(19,20)21)24-9-11-25(12-10-24)16(22-2)23-14-17(8-13-26-3)6-4-5-7-17;/h15H,4-14H2,1-3H3,(H,22,23);1H
InChIKeyMTTXSQBYFFLSDB-UHFFFAOYSA-N
MW506.40 g/mol
LogP3.35
Rot. Bonds6

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

N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377452) has the molecular formula C18H34F3IN4O and a molecular weight of 506.40 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377452
Molecular FormulaC18H34F3IN4O
Molecular Weight506.40 g/mol
Exact Mass506.17
IUPAC NameN-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(CCOC)CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H33F3N4O.HI/c1-15(18(19,20)21)24-9-11-25(12-10-24)16(22-2)23-14-17(8-13-26-3)6-4-5-7-17;/h15H,4-14H2,1-3H3,(H,22,23);1H
InChIKeyMTTXSQBYFFLSDB-UHFFFAOYSA-N
XLogP3.35
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377452) is N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(CCOC)CCCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is MTTXSQBYFFLSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O.HI/c1-15(18(19,20)21)24-9-11-25(12-10-24)16(22-2)23-14-17(8-13-26-3)6-4-5-7-17;/h15H,4-14H2,1-3H3,(H,22,23);1H.
What are the key properties of N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 506.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).