N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H31F3N4O — CID 109376385

IUPACN-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H31F3N4O/c1-5-20-15(21-7-6-12-24-13(2)3)23-10-8-22(9-11-23)14(4)16(17,18)19/h13-14H,5-12H2,1-4H3,(H,20,21)
InChIKeyWXQXDBVZILFCFQ-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.34
Rot. Bonds7

About N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376385) has the molecular formula C16H31F3N4O and a molecular weight of 352.45 g/mol. Its IUPAC name is N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376385
Molecular FormulaC16H31F3N4O
Molecular Weight352.45 g/mol
Exact Mass352.24
IUPAC NameN-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H31F3N4O/c1-5-20-15(21-7-6-12-24-13(2)3)23-10-8-22(9-11-23)14(4)16(17,18)19/h13-14H,5-12H2,1-4H3,(H,20,21)
InChIKeyWXQXDBVZILFCFQ-UHFFFAOYSA-N
XLogP2.34
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376385) is N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCOC(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is WXQXDBVZILFCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O/c1-5-20-15(21-7-6-12-24-13(2)3)23-10-8-22(9-11-23)14(4)16(17,18)19/h13-14H,5-12H2,1-4H3,(H,20,21).
What are the key properties of N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 352.45 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).