N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide

C11H22F3N5O — CID 104885932

IUPACN-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
SMILESCOCCC/N=C(\NN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H22F3N5O/c1-20-8-2-3-16-10(17-15)19-6-4-18(5-7-19)9-11(12,13)14/h2-9,15H2,1H3,(H,16,17)
InChIKeyXGOYTDNCNRGEOP-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.02
Rot. Bonds5

About N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide

N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide (PubChem CID 104885932) has the molecular formula C11H22F3N5O and a molecular weight of 297.33 g/mol. Its IUPAC name is N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
PubChem CID104885932
Molecular FormulaC11H22F3N5O
Molecular Weight297.33 g/mol
Exact Mass297.18
IUPAC NameN-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
SMILESCOCCC/N=C(\NN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H22F3N5O/c1-20-8-2-3-16-10(17-15)19-6-4-18(5-7-19)9-11(12,13)14/h2-9,15H2,1H3,(H,16,17)
InChIKeyXGOYTDNCNRGEOP-UHFFFAOYSA-N
XLogP0.02
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-amino-N'-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 104882205
3-Amino-2-(3-ethoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884157
3-Amino-2-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884160
3-Amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884423
3-Amino-2-(3-methoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884427
3-Amino-2-(3-ethoxypropyl)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884433
3-Amino-1-ethyl-2-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884436
3-Amino-2-(3-ethoxypropyl)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884476
3-Amino-2-(3-methoxypropyl)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884480
N-amino-N'-(1-methoxypropan-2-yl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 104885928
N-amino-N'-butyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 104885929
N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 104885930

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
The IUPAC name of N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide (CID 104885932) is N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide is COCCC/N=C(\NN)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
The InChIKey is XGOYTDNCNRGEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N5O/c1-20-8-2-3-16-10(17-15)19-6-4-18(5-7-19)9-11(12,13)14/h2-9,15H2,1H3,(H,16,17).
What are the key properties of N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide has a molecular weight of 297.33 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 104885932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).