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

C16H28F3IN4 — CID 109378124

IUPACN-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(C2CC2)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H27F3N4.HI/c1-12(16(17,18)19)22-7-9-23(10-8-22)14(20-2)21-11-15(5-6-15)13-3-4-13;/h12-13H,3-11H2,1-2H3,(H,20,21);1H
InChIKeyIGDXNNCPZQRPCX-UHFFFAOYSA-N
MW460.33 g/mol
LogP2.94
Rot. Bonds4

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

N-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378124) has the molecular formula C16H28F3IN4 and a molecular weight of 460.33 g/mol. Its IUPAC name is N-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378124
Molecular FormulaC16H28F3IN4
Molecular Weight460.33 g/mol
Exact Mass460.13
IUPAC NameN-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(C2CC2)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H27F3N4.HI/c1-12(16(17,18)19)22-7-9-23(10-8-22)14(20-2)21-11-15(5-6-15)13-3-4-13;/h12-13H,3-11H2,1-2H3,(H,20,21);1H
InChIKeyIGDXNNCPZQRPCX-UHFFFAOYSA-N
XLogP2.94
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 52.94
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-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378124) is N-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(C2CC2)CC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IGDXNNCPZQRPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4.HI/c1-12(16(17,18)19)22-7-9-23(10-8-22)14(20-2)21-11-15(5-6-15)13-3-4-13;/h12-13H,3-11H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 460.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropylcyclopropyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).