2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C20H29F2N5O2 — CID 110045309

IUPAC2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCOC1)NC1CCN(c2c(F)cccc2F)C1
InChIInChI=1S/C20H29F2N5O2/c1-26(2)18(28)11-24-20(23-10-14-7-9-29-13-14)25-15-6-8-27(12-15)19-16(21)4-3-5-17(19)22/h3-5,14-15H,6-13H2,1-2H3,(H2,23,24,25)
InChIKeyDDGUCGUOHGHWGN-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.20
Rot. Bonds6

About 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110045309) has the molecular formula C20H29F2N5O2 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110045309
Molecular FormulaC20H29F2N5O2
Molecular Weight409.48 g/mol
Exact Mass409.23
IUPAC Name2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCC1CCOC1)NC1CCN(c2c(F)cccc2F)C1
InChIInChI=1S/C20H29F2N5O2/c1-26(2)18(28)11-24-20(23-10-14-7-9-29-13-14)25-15-6-8-27(12-15)19-16(21)4-3-5-17(19)22/h3-5,14-15H,6-13H2,1-2H3,(H2,23,24,25)
InChIKeyDDGUCGUOHGHWGN-UHFFFAOYSA-N
XLogP1.20
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.20
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'}

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Related Compounds

2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045308
2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045503
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045280
2-[[butylamino-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110045271
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045282
N,N-dimethyl-2-[[[[1-(4-methylphenyl)piperidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 110042124
N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110048944
2-[[[[1-(2-fluorophenyl)piperidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049272
2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110046433
2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049763
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
CID 111907133
2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043272

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110045309) is 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCC1CCOC1)NC1CCN(c2c(F)cccc2F)C1.
What is the InChIKey of 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is DDGUCGUOHGHWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N5O2/c1-26(2)18(28)11-24-20(23-10-14-7-9-29-13-14)25-15-6-8-27(12-15)19-16(21)4-3-5-17(19)22/h3-5,14-15H,6-13H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 409.48 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).