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

C19H35F3N4O2 — CID 109376285

IUPACN-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H35F3N4O2/c1-3-23-18(24-7-4-12-28-15-17-5-13-27-14-6-17)26-10-8-25(9-11-26)16(2)19(20,21)22/h16-17H,3-15H2,1-2H3,(H,23,24)
InChIKeySECYQCHBAKJDRS-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.35
Rot. Bonds8

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

N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376285) has the molecular formula C19H35F3N4O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376285
Molecular FormulaC19H35F3N4O2
Molecular Weight408.51 g/mol
Exact Mass408.27
IUPAC NameN-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H35F3N4O2/c1-3-23-18(24-7-4-12-28-15-17-5-13-27-14-6-17)26-10-8-25(9-11-26)16(2)19(20,21)22/h16-17H,3-15H2,1-2H3,(H,23,24)
InChIKeySECYQCHBAKJDRS-UHFFFAOYSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.35
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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Related Compounds

N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376284
N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376524
N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376525
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377012
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377013
N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377466
N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377467
N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377484
N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377485
N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377738
N-ethyl-N'-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377739
N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378151

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376285) is N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCCOCC1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is SECYQCHBAKJDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N4O2/c1-3-23-18(24-7-4-12-28-15-17-5-13-27-14-6-17)26-10-8-25(9-11-26)16(2)19(20,21)22/h16-17H,3-15H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 408.51 g/mol, XLogP of 2.35, 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-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).