N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C18H31F3N4O3 — CID 109447263

IUPACN-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C18H31F3N4O3/c1-22-17(23-11-16(26)24(2)13-18(19,20)21)25-8-6-14(7-9-25)28-12-15-5-3-4-10-27-15/h14-15H,3-13H2,1-2H3,(H,22,23)
InChIKeyBMUXQMSCNYSWEM-UHFFFAOYSA-N
MW408.47 g/mol
LogP1.63
Rot. Bonds6

About N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 109447263) has the molecular formula C18H31F3N4O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID109447263
Molecular FormulaC18H31F3N4O3
Molecular Weight408.47 g/mol
Exact Mass408.23
IUPAC NameN-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C18H31F3N4O3/c1-22-17(23-11-16(26)24(2)13-18(19,20)21)25-8-6-14(7-9-25)28-12-15-5-3-4-10-27-15/h14-15H,3-13H2,1-2H3,(H,22,23)
InChIKeyBMUXQMSCNYSWEM-UHFFFAOYSA-N
XLogP1.63
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109376961
N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109447262
2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109448056
2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 109448057
N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450034
N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450035
2-[[C-[4-(3-methoxypropoxy)piperidin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109508322
2-[[C-[4-(3-methoxypropoxy)piperidin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 109508323
N-methyl-2-[[N-methyl-C-[2-(oxolan-2-yl)morpholin-4-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109684820
N-methyl-2-[[N-methyl-C-[2-(oxolan-2-yl)morpholin-4-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 109684821
2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501586
2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501587

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 109447263) is N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is BMUXQMSCNYSWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N4O3/c1-22-17(23-11-16(26)24(2)13-18(19,20)21)25-8-6-14(7-9-25)28-12-15-5-3-4-10-27-15/h14-15H,3-13H2,1-2H3,(H,22,23).
What are the key properties of N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 408.47 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 109447263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).