2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H33F2IN6O2 — CID 110045280

IUPAC2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCN1CCOCC1)NC1CCN(c2c(F)cccc2F)C1.I
InChIInChI=1S/C21H32F2N6O2.HI/c1-27(2)19(30)14-25-21(24-7-9-28-10-12-31-13-11-28)26-16-6-8-29(15-16)20-17(22)4-3-5-18(20)23;/h3-5,16H,6-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyUJNWBAULXYMKLM-UHFFFAOYSA-N
MW566.44 g/mol
LogP1.12
Rot. Bonds7

About 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045280) has the molecular formula C21H33F2IN6O2 and a molecular weight of 566.44 g/mol. Its IUPAC name is 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110045280
Molecular FormulaC21H33F2IN6O2
Molecular Weight566.44 g/mol
Exact Mass566.17
IUPAC Name2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCN1CCOCC1)NC1CCN(c2c(F)cccc2F)C1.I
InChIInChI=1S/C21H32F2N6O2.HI/c1-27(2)19(30)14-25-21(24-7-9-28-10-12-31-13-11-28)26-16-6-8-29(15-16)20-17(22)4-3-5-18(20)23;/h3-5,16H,6-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyUJNWBAULXYMKLM-UHFFFAOYSA-N
XLogP1.12
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.44
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045308
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045309
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045282
2-[[(cyclopent-3-en-1-ylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047200
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110045631
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110040250
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide
CID 110040251
2-[[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044638
N,N-dimethyl-2-[[[(3-methylcyclohexyl)amino]-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide
CID 110039545
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[(4-propylcyclohexyl)amino]methylidene]amino]acetamide
CID 110040373
2-[[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044639

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045280) is 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCN1CCOCC1)NC1CCN(c2c(F)cccc2F)C1.I.
What is the InChIKey of 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is UJNWBAULXYMKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N6O2.HI/c1-27(2)19(30)14-25-21(24-7-9-28-10-12-31-13-11-28)26-16-6-8-29(15-16)20-17(22)4-3-5-18(20)23;/h3-5,16H,6-15H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 566.44 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).