methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide

C17H34IN3O4 — CID 111748337

IUPACmethyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)N1CCC(COCCOC)C1.I
InChIInChI=1S/C17H33N3O4.HI/c1-18-17(19-9-6-4-5-7-16(21)23-3)20-10-8-15(13-20)14-24-12-11-22-2;/h15H,4-14H2,1-3H3,(H,18,19);1H
InChIKeyKYIGAXMWBMKCFN-UHFFFAOYSA-N
MW471.38 g/mol
LogP1.90
Rot. Bonds11

About methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111748337) has the molecular formula C17H34IN3O4 and a molecular weight of 471.38 g/mol. Its IUPAC name is methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
PubChem CID111748337
Molecular FormulaC17H34IN3O4
Molecular Weight471.38 g/mol
Exact Mass471.16
IUPAC Namemethyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)N1CCC(COCCOC)C1.I
InChIInChI=1S/C17H33N3O4.HI/c1-18-17(19-9-6-4-5-7-16(21)23-3)20-10-8-15(13-20)14-24-12-11-22-2;/h15H,4-14H2,1-3H3,(H,18,19);1H
InChIKeyKYIGAXMWBMKCFN-UHFFFAOYSA-N
XLogP1.90
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
N-[4-(2-methoxyethoxy)butyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745993
methyl 5-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111746692
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458
methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111724452
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747952
tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111745887
3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745506
3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747636
N-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745581
N-butan-2-yl-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111746337

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide (CID 111748337) is methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide is C/N=C(\NCCCCCC(=O)OC)N1CCC(COCCOC)C1.I.
What is the InChIKey of methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is KYIGAXMWBMKCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O4.HI/c1-18-17(19-9-6-4-5-7-16(21)23-3)20-10-8-15(13-20)14-24-12-11-22-2;/h15H,4-14H2,1-3H3,(H,18,19);1H.
What are the key properties of methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 471.38 g/mol, XLogP of 1.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111748337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).