tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate

C13H27N3O3 — CID 111782626

IUPACtert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate
SMILESCCOCCCN/C(=N\C)NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O3/c1-6-18-9-7-8-15-12(14-5)16-10-11(17)19-13(2,3)4/h6-10H2,1-5H3,(H2,14,15,16)
InChIKeyFZPFZHKFKXIHPP-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.92
Rot. Bonds7

About tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate

tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate (PubChem CID 111782626) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate
PubChem CID111782626
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Nametert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate
SMILESCCOCCCN/C(=N\C)NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O3/c1-6-18-9-7-8-15-12(14-5)16-10-11(17)19-13(2,3)4/h6-10H2,1-5H3,(H2,14,15,16)
InChIKeyFZPFZHKFKXIHPP-UHFFFAOYSA-N
XLogP0.92
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl N-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886369
N-tert-butyl-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111223979
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
tert-butyl 2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111782689
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396585
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111223084
tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate
CID 111782214
1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111222081
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate (CID 111782626) is tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate is CCOCCCN/C(=N\C)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate?
The InChIKey is FZPFZHKFKXIHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-6-18-9-7-8-15-12(14-5)16-10-11(17)19-13(2,3)4/h6-10H2,1-5H3,(H2,14,15,16).
What are the key properties of tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate?
tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate has a molecular weight of 273.38 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate is sourced from PubChem (CID 111782626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).