N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H25F3N4 — CID 109376583

IUPACN'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(/NC1CC1c1ccccc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H25F3N4/c1-13(18(19,20)21)24-8-10-25(11-9-24)17(22-2)23-16-12-15(16)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,22,23)
InChIKeyPVMJESINKLFMQU-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.69
Rot. Bonds3

About N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376583) has the molecular formula C18H25F3N4 and a molecular weight of 354.42 g/mol. Its IUPAC name is N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376583
Molecular FormulaC18H25F3N4
Molecular Weight354.42 g/mol
Exact Mass354.20
IUPAC NameN'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(/NC1CC1c1ccccc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H25F3N4/c1-13(18(19,20)21)24-8-10-25(11-9-24)17(22-2)23-16-12-15(16)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,22,23)
InChIKeyPVMJESINKLFMQU-UHFFFAOYSA-N
XLogP2.69
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.69
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'}

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Related Compounds

N'-methyl-N-[(2-phenylcyclopropyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378912
N'-methyl-4-phenyl-N-(2-phenylcyclopropyl)piperazine-1-carboximidamide;hydroiodide
CID 110962172
N'-methyl-3-phenyl-N-(2-phenylcyclopropyl)pyrrolidine-1-carboximidamide
CID 111723639
N'-methyl-N-[(2-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378636
4-(3-methoxyphenyl)-N'-methyl-N-(2-phenylcyclopropyl)piperazine-1-carboximidamide
CID 111291299
N-[(2-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378656
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]benzamide
CID 109378990
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378964
N'-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376581
N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377061
N'-ethyl-N-(2-phenylcyclopropyl)pyrrolidine-1-carboximidamide
CID 110956792
N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377526

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376583) is N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(/NC1CC1c1ccccc1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is PVMJESINKLFMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4/c1-13(18(19,20)21)24-8-10-25(11-9-24)17(22-2)23-16-12-15(16)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,22,23).
What are the key properties of N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 354.42 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-phenylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).