N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H33F3N4O2 — CID 109376341

IUPACN-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H33F3N4O2/c1-3-22-17(23-7-5-12-26-14-16-6-4-13-27-16)25-10-8-24(9-11-25)15(2)18(19,20)21/h15-16H,3-14H2,1-2H3,(H,22,23)
InChIKeyFGQDNHWEMDLRCB-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.11
Rot. Bonds8

About N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376341) has the molecular formula C18H33F3N4O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376341
Molecular FormulaC18H33F3N4O2
Molecular Weight394.48 g/mol
Exact Mass394.26
IUPAC NameN-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H33F3N4O2/c1-3-22-17(23-7-5-12-26-14-16-6-4-13-27-16)25-10-8-24(9-11-25)15(2)18(19,20)21/h15-16H,3-14H2,1-2H3,(H,22,23)
InChIKeyFGQDNHWEMDLRCB-UHFFFAOYSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376341) is N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCOCC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is FGQDNHWEMDLRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O2/c1-3-22-17(23-7-5-12-26-14-16-6-4-13-27-16)25-10-8-24(9-11-25)15(2)18(19,20)21/h15-16H,3-14H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 394.48 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).