methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide

C22H35F2IN4O3 — CID 111921438

IUPACmethyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCCCCC(=O)OC)NC1CCN(c2ccccc2OC(F)F)C1.I
InChIInChI=1S/C22H34F2N4O3.HI/c1-3-25-22(26-14-9-5-4-6-12-20(29)30-2)27-17-13-15-28(16-17)18-10-7-8-11-19(18)31-21(23)24;/h7-8,10-11,17,21H,3-6,9,12-16H2,1-2H3,(H2,25,26,27);1H
InChIKeyHIXIMRFWKZGVQA-UHFFFAOYSA-N
MW568.45 g/mol
LogP4.16
Rot. Bonds12

About methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide

methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide (PubChem CID 111921438) has the molecular formula C22H35F2IN4O3 and a molecular weight of 568.45 g/mol. Its IUPAC name is methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
PubChem CID111921438
Molecular FormulaC22H35F2IN4O3
Molecular Weight568.45 g/mol
Exact Mass568.17
IUPAC Namemethyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCCCCC(=O)OC)NC1CCN(c2ccccc2OC(F)F)C1.I
InChIInChI=1S/C22H34F2N4O3.HI/c1-3-25-22(26-14-9-5-4-6-12-20(29)30-2)27-17-13-15-28(16-17)18-10-7-8-11-19(18)31-21(23)24;/h7-8,10-11,17,21H,3-6,9,12-16H2,1-2H3,(H2,25,26,27);1H
InChIKeyHIXIMRFWKZGVQA-UHFFFAOYSA-N
XLogP4.16
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide with MolForge

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Related Compounds

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111921976
methyl 6-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111921914
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111922151
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111921992
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111921756
methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
CID 111920537
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111921791
3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111922086
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111921646
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]-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111921433
methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
CID 111917815

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide (CID 111921438) is methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide is CCN/C(=N\CCCCCCC(=O)OC)NC1CCN(c2ccccc2OC(F)F)C1.I.
What is the InChIKey of methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide?
The InChIKey is HIXIMRFWKZGVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2N4O3.HI/c1-3-25-22(26-14-9-5-4-6-12-20(29)30-2)27-17-13-15-28(16-17)18-10-7-8-11-19(18)31-21(23)24;/h7-8,10-11,17,21H,3-6,9,12-16H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide?
methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide has a molecular weight of 568.45 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111921438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).