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

C12H24F3N5O — CID 104885930

IUPACN-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
SMILESCCOCCC/N=C(\NN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N5O/c1-2-21-9-3-4-17-11(18-16)20-7-5-19(6-8-20)10-12(13,14)15/h2-10,16H2,1H3,(H,17,18)
InChIKeyCZABWQDHRNGFMP-UHFFFAOYSA-N
MW311.35 g/mol
LogP0.41
Rot. Bonds6

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

N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide (PubChem CID 104885930) has the molecular formula C12H24F3N5O and a molecular weight of 311.35 g/mol. Its IUPAC name is N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
PubChem CID104885930
Molecular FormulaC12H24F3N5O
Molecular Weight311.35 g/mol
Exact Mass311.19
IUPAC NameN-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
SMILESCCOCCC/N=C(\NN)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N5O/c1-2-21-9-3-4-17-11(18-16)20-7-5-19(6-8-20)10-12(13,14)15/h2-10,16H2,1H3,(H,17,18)
InChIKeyCZABWQDHRNGFMP-UHFFFAOYSA-N
XLogP0.41
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.41
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

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'-(3-methoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 104885932
N-amino-N'-(2-methoxyethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide
CID 104885936
3-Amino-2-(3-methoxypropyl)-1-methyl-1-(3,3,3-trifluoropropyl)guanidine
CID 104887041

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
The IUPAC name of N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide (CID 104885930) is N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide is CCOCCC/N=C(\NN)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
The InChIKey is CZABWQDHRNGFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N5O/c1-2-21-9-3-4-17-11(18-16)20-7-5-19(6-8-20)10-12(13,14)15/h2-10,16H2,1H3,(H,17,18).
What are the key properties of N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide?
N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide has a molecular weight of 311.35 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-(3-ethoxypropyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 104885930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).