N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide

C17H31F3IN5O2 — CID 110033892

IUPACN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C17H30F3N5O2.HI/c1-24(2)15(26)10-22-16(21-9-14-5-3-4-8-27-14)23-13-6-7-25(11-13)12-17(18,19)20;/h13-14H,3-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyUVXQKFMYXUVRCA-UHFFFAOYSA-N
MW521.37 g/mol
LogP1.43
Rot. Bonds6

About N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110033892) has the molecular formula C17H31F3IN5O2 and a molecular weight of 521.37 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
PubChem CID110033892
Molecular FormulaC17H31F3IN5O2
Molecular Weight521.37 g/mol
Exact Mass521.15
IUPAC NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C17H30F3N5O2.HI/c1-24(2)15(26)10-22-16(21-9-14-5-3-4-8-27-14)23-13-6-7-25(11-13)12-17(18,19)20;/h13-14H,3-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyUVXQKFMYXUVRCA-UHFFFAOYSA-N
XLogP1.43
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376476
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109376477
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
CID 110033893
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
2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042345
2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042346
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111365572
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide
CID 111365573

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide (CID 110033892) is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is UVXQKFMYXUVRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O2.HI/c1-24(2)15(26)10-22-16(21-9-14-5-3-4-8-27-14)23-13-6-7-25(11-13)12-17(18,19)20;/h13-14H,3-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 521.37 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110033892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).