tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate

C17H34N4O4 — CID 111745887

IUPACtert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)N1CCC(COCCOC)C1
InChIInChI=1S/C17H34N4O4/c1-17(2,3)25-16(22)20-8-7-19-15(18-4)21-9-6-14(12-21)13-24-11-10-23-5/h14H,6-13H2,1-5H3,(H,18,19)(H,20,22)
InChIKeyIRBLLLNNIPDQNX-UHFFFAOYSA-N
MW358.48 g/mol
LogP1.07
Rot. Bonds8

About tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate (PubChem CID 111745887) has the molecular formula C17H34N4O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
PubChem CID111745887
Molecular FormulaC17H34N4O4
Molecular Weight358.48 g/mol
Exact Mass358.26
IUPAC Nametert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)N1CCC(COCCOC)C1
InChIInChI=1S/C17H34N4O4/c1-17(2,3)25-16(22)20-8-7-19-15(18-4)21-9-6-14(12-21)13-24-11-10-23-5/h14H,6-13H2,1-5H3,(H,18,19)(H,20,22)
InChIKeyIRBLLLNNIPDQNX-UHFFFAOYSA-N
XLogP1.07
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.07
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'}

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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
N-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745581
tert-butyl N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111734082
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458
N-[2-[di(propan-2-yl)amino]ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748023
N-[2-(dimethylamino)-2-methylpropyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748007
methyl 6-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111748337
4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111746507
2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-N-propylacetamide
CID 111745523
N-butan-2-yl-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111746337
N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111746834

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate (CID 111745887) is tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)N1CCC(COCCOC)C1.
What is the InChIKey of tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The InChIKey is IRBLLLNNIPDQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O4/c1-17(2,3)25-16(22)20-8-7-19-15(18-4)21-9-6-14(12-21)13-24-11-10-23-5/h14H,6-13H2,1-5H3,(H,18,19)(H,20,22).
What are the key properties of tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate has a molecular weight of 358.48 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111745887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).