N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C13H25F3N4O — CID 109376461

IUPACN-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCOC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H25F3N4O/c1-11(13(14,15)16)19-6-8-20(9-7-19)12(17-2)18-5-4-10-21-3/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyJTHHEFKCSMCNLN-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.17
Rot. Bonds5

About N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376461) has the molecular formula C13H25F3N4O and a molecular weight of 310.36 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376461
Molecular FormulaC13H25F3N4O
Molecular Weight310.36 g/mol
Exact Mass310.20
IUPAC NameN-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCOC)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H25F3N4O/c1-11(13(14,15)16)19-6-8-20(9-7-19)12(17-2)18-5-4-10-21-3/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyJTHHEFKCSMCNLN-UHFFFAOYSA-N
XLogP1.17
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.17
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-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376461) is N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCCOC)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is JTHHEFKCSMCNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O/c1-11(13(14,15)16)19-6-8-20(9-7-19)12(17-2)18-5-4-10-21-3/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 310.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).