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

C17H30F3IN4 — CID 109376494

IUPACN-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(C2CC2)CCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H29F3N4.HI/c1-13(17(18,19)20)23-8-10-24(11-9-23)15(21-2)22-12-16(6-3-7-16)14-4-5-14;/h13-14H,3-12H2,1-2H3,(H,21,22);1H
InChIKeyQLVBGSUDCXGPKI-UHFFFAOYSA-N
MW474.35 g/mol
LogP3.33
Rot. Bonds4

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

N-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376494) has the molecular formula C17H30F3IN4 and a molecular weight of 474.35 g/mol. Its IUPAC name is N-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376494
Molecular FormulaC17H30F3IN4
Molecular Weight474.35 g/mol
Exact Mass474.15
IUPAC NameN-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(C2CC2)CCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H29F3N4.HI/c1-13(17(18,19)20)23-8-10-24(11-9-23)15(21-2)22-12-16(6-3-7-16)14-4-5-14;/h13-14H,3-12H2,1-2H3,(H,21,22);1H
InChIKeyQLVBGSUDCXGPKI-UHFFFAOYSA-N
XLogP3.33
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376494) is N-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(C2CC2)CCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QLVBGSUDCXGPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N4.HI/c1-13(17(18,19)20)23-8-10-24(11-9-23)15(21-2)22-12-16(6-3-7-16)14-4-5-14;/h13-14H,3-12H2,1-2H3,(H,21,22);1H.
What are the key properties of N-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 474.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropylcyclobutyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).