N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H29F3N4O — CID 109376831

IUPACN-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4O/c1-3-20-15(21-7-6-14-5-4-12-24-14)23-10-8-22(9-11-23)13(2)16(17,18)19/h13-14H,3-12H2,1-2H3,(H,20,21)
InChIKeyGYDXDEWVLIPJKH-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.09
Rot. Bonds5

About N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376831) has the molecular formula C16H29F3N4O and a molecular weight of 350.43 g/mol. Its IUPAC name is N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376831
Molecular FormulaC16H29F3N4O
Molecular Weight350.43 g/mol
Exact Mass350.23
IUPAC NameN-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4O/c1-3-20-15(21-7-6-14-5-4-12-24-14)23-10-8-22(9-11-23)13(2)16(17,18)19/h13-14H,3-12H2,1-2H3,(H,20,21)
InChIKeyGYDXDEWVLIPJKH-UHFFFAOYSA-N
XLogP2.09
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide;hydroiodide
CID 86778663
4-ethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 86778664
4-ethoxy-N'-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 96998575
4-ethoxy-N'-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboximidamide
CID 96998576
N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376340
N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376341
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376385
N-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376388
N-ethyl-N'-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376389
N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376619
N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376830
N-ethyl-N'-(5-methoxypentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376905

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376831) is N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is GYDXDEWVLIPJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O/c1-3-20-15(21-7-6-14-5-4-12-24-14)23-10-8-22(9-11-23)13(2)16(17,18)19/h13-14H,3-12H2,1-2H3,(H,20,21).
What are the key properties of N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 350.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).