ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

C19H39IN4O4 — CID 111745924

IUPACethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(CN/C(=N\C)N1CCC(COCCOC)C1)CC(C)C.I
InChIInChI=1S/C19H38N4O4.HI/c1-6-27-19(24)22-17(11-15(2)3)12-21-18(20-4)23-8-7-16(13-23)14-26-10-9-25-5;/h15-17H,6-14H2,1-5H3,(H,20,21)(H,22,24);1H
InChIKeyFLGIEVCFDAAFJM-UHFFFAOYSA-N
MW514.45 g/mol
LogP2.33
Rot. Bonds11

About ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (PubChem CID 111745924) has the molecular formula C19H39IN4O4 and a molecular weight of 514.45 g/mol. Its IUPAC name is ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
PubChem CID111745924
Molecular FormulaC19H39IN4O4
Molecular Weight514.45 g/mol
Exact Mass514.20
IUPAC Nameethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(CN/C(=N\C)N1CCC(COCCOC)C1)CC(C)C.I
InChIInChI=1S/C19H38N4O4.HI/c1-6-27-19(24)22-17(11-15(2)3)12-21-18(20-4)23-8-7-16(13-23)14-26-10-9-25-5;/h15-17H,6-14H2,1-5H3,(H,20,21)(H,22,24);1H
InChIKeyFLGIEVCFDAAFJM-UHFFFAOYSA-N
XLogP2.33
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 52.33
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'}

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Related Compounds

N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458
N-butan-2-yl-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111746337
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
ethyl N-[1-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111738314
N-[2-[di(propan-2-yl)amino]ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748023
3-(ethoxymethyl)-N-(2-ethylbutyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111998274
N-[4-(2-methoxyethoxy)butyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745993
ethyl N-[4-methyl-1-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 109377550
tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111745887
2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-N-propylacetamide
CID 111745523
N-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745581
ethyl N-[4-methyl-1-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate
CID 111301719

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (CID 111745924) is ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is CCOC(=O)NC(CN/C(=N\C)N1CCC(COCCOC)C1)CC(C)C.I.
What is the InChIKey of ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The InChIKey is FLGIEVCFDAAFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O4.HI/c1-6-27-19(24)22-17(11-15(2)3)12-21-18(20-4)23-8-7-16(13-23)14-26-10-9-25-5;/h15-17H,6-14H2,1-5H3,(H,20,21)(H,22,24);1H.
What are the key properties of ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 2.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111745924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).