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

C17H31F3N4O2 — CID 109377013

IUPACN'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCOC1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H31F3N4O2/c1-14(17(18,19)20)23-7-9-24(10-8-23)16(21-2)22-6-3-11-26-15-4-12-25-13-5-15/h14-15H,3-13H2,1-2H3,(H,21,22)
InChIKeyUWILFAFEEPIRPB-UHFFFAOYSA-N
MW380.46 g/mol
LogP1.72
Rot. Bonds6

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

N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377013) has the molecular formula C17H31F3N4O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377013
Molecular FormulaC17H31F3N4O2
Molecular Weight380.46 g/mol
Exact Mass380.24
IUPAC NameN'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCOC1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H31F3N4O2/c1-14(17(18,19)20)23-7-9-24(10-8-23)16(21-2)22-6-3-11-26-15-4-12-25-13-5-15/h14-15H,3-13H2,1-2H3,(H,21,22)
InChIKeyUWILFAFEEPIRPB-UHFFFAOYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.72
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-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376285
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;hydroiodide
CID 109376384
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376385
N-(3-ethoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376471
N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376618
N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376619
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377012
N-(3-cyclopentyloxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377132
N-(3-cyclopentyloxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377133
N'-methyl-N-(3-propan-2-yloxypropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377144

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377013) is N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCCOC1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is UWILFAFEEPIRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O2/c1-14(17(18,19)20)23-7-9-24(10-8-23)16(21-2)22-6-3-11-26-15-4-12-25-13-5-15/h14-15H,3-13H2,1-2H3,(H,21,22).
What are the key properties of N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 380.46 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).