2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C20H36F3N5O2 — CID 110042346

IUPAC2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN(CC1CCN(/C(=N\CC(=O)N(C)C)NCC2CCCCO2)C1)CC(F)(F)F
InChIInChI=1S/C20H36F3N5O2/c1-4-27(15-20(21,22)23)13-16-8-9-28(14-16)19(25-12-18(29)26(2)3)24-11-17-7-5-6-10-30-17/h16-17H,4-15H2,1-3H3,(H,24,25)
InChIKeyQJAMAEZDENMQIU-UHFFFAOYSA-N
MW435.54 g/mol
LogP1.80
Rot. Bonds8

About 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110042346) has the molecular formula C20H36F3N5O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110042346
Molecular FormulaC20H36F3N5O2
Molecular Weight435.54 g/mol
Exact Mass435.28
IUPAC Name2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN(CC1CCN(/C(=N\CC(=O)N(C)C)NCC2CCCCO2)C1)CC(F)(F)F
InChIInChI=1S/C20H36F3N5O2/c1-4-27(15-20(21,22)23)13-16-8-9-28(14-16)19(25-12-18(29)26(2)3)24-11-17-7-5-6-10-30-17/h16-17H,4-15H2,1-3H3,(H,24,25)
InChIKeyQJAMAEZDENMQIU-UHFFFAOYSA-N
XLogP1.80
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 51.80
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;hydroiodide
CID 109376960
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109376961
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110033892
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide
CID 110033893
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110033930
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide
CID 110033931
2-[[(3-fluoropropylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035901
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(5,5,5-trifluoropentylamino)methylidene]amino]acetamide;hydroiodide
CID 110035998
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(5,5,5-trifluoropentylamino)methylidene]amino]acetamide
CID 110035999
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110036370
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide
CID 110036371
2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042345

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110042346) is 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is CCN(CC1CCN(/C(=N\CC(=O)N(C)C)NCC2CCCCO2)C1)CC(F)(F)F.
What is the InChIKey of 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is QJAMAEZDENMQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F3N5O2/c1-4-27(15-20(21,22)23)13-16-8-9-28(14-16)19(25-12-18(29)26(2)3)24-11-17-7-5-6-10-30-17/h16-17H,4-15H2,1-3H3,(H,24,25).
What are the key properties of 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 435.54 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110042346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).