methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide

C17H34IN3O2 — CID 111738108

IUPACmethyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCCCCC(=O)OC)N1CCC(C)(C)C1.I
InChIInChI=1S/C17H33N3O2.HI/c1-5-18-16(20-13-11-17(2,3)14-20)19-12-9-7-6-8-10-15(21)22-4;/h5-14H2,1-4H3,(H,18,19);1H
InChIKeyXPCJXYWFVUKLNS-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.43
Rot. Bonds8

About methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide

methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide (PubChem CID 111738108) has the molecular formula C17H34IN3O2 and a molecular weight of 439.38 g/mol. Its IUPAC name is methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
PubChem CID111738108
Molecular FormulaC17H34IN3O2
Molecular Weight439.38 g/mol
Exact Mass439.17
IUPAC Namemethyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCCCCC(=O)OC)N1CCC(C)(C)C1.I
InChIInChI=1S/C17H33N3O2.HI/c1-5-18-16(20-13-11-17(2,3)14-20)19-12-9-7-6-8-10-15(21)22-4;/h5-14H2,1-4H3,(H,18,19);1H
InChIKeyXPCJXYWFVUKLNS-UHFFFAOYSA-N
XLogP3.43
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111739881
methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
CID 111744736
N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740191
N-ethyl-N'-(2-methoxyethyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739561
methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate
CID 109452409
methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111959262
methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111733546
methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate
CID 111209842
methyl 5-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]pentanoate
CID 111959263
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738960
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738153
methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate
CID 109442313

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide (CID 111738108) is methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide is CCN/C(=N\CCCCCCC(=O)OC)N1CCC(C)(C)C1.I.
What is the InChIKey of methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide?
The InChIKey is XPCJXYWFVUKLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2.HI/c1-5-18-16(20-13-11-17(2,3)14-20)19-12-9-7-6-8-10-15(21)22-4;/h5-14H2,1-4H3,(H,18,19);1H.
What are the key properties of methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide?
methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide has a molecular weight of 439.38 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111738108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).