2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H28F2IN5O2 — CID 111921402

IUPAC2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC1CCN(c2ccccc2OC(F)F)C1.I
InChIInChI=1S/C19H27F2N5O2.HI/c1-4-10-22-19(23-12-17(27)25(2)3)24-14-9-11-26(13-14)15-7-5-6-8-16(15)28-18(20)21;/h4-8,14,18H,1,9-13H2,2-3H3,(H2,22,23,24);1H
InChIKeyIUPQCEFMDOZDNI-UHFFFAOYSA-N
MW523.37 g/mol
LogP2.29
Rot. Bonds8

About 2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111921402) has the molecular formula C19H28F2IN5O2 and a molecular weight of 523.37 g/mol. Its IUPAC name is 2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111921402
Molecular FormulaC19H28F2IN5O2
Molecular Weight523.37 g/mol
Exact Mass523.13
IUPAC Name2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC1CCN(c2ccccc2OC(F)F)C1.I
InChIInChI=1S/C19H27F2N5O2.HI/c1-4-10-22-19(23-12-17(27)25(2)3)24-14-9-11-26(13-14)15-7-5-6-8-16(15)28-18(20)21;/h4-8,14,18H,1,9-13H2,2-3H3,(H2,22,23,24);1H
InChIKeyIUPQCEFMDOZDNI-UHFFFAOYSA-N
XLogP2.29
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.37
LogP ≤ 52.29
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042256
2-[[(cyclohexylmethylamino)-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110046433
N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111921655
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111921992
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046429
1-cyclopropyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethylguanidine
CID 111921537
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046410
3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111922086
2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041328
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111921976
methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111921438
N,N-dimethyl-2-[[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110039358

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111921402) is 2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NC1CCN(c2ccccc2OC(F)F)C1.I.
What is the InChIKey of 2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IUPQCEFMDOZDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N5O2.HI/c1-4-10-22-19(23-12-17(27)25(2)3)24-14-9-11-26(13-14)15-7-5-6-8-16(15)28-18(20)21;/h4-8,14,18H,1,9-13H2,2-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 523.37 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111921402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).