tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate

C16H34N4O3 — CID 111779323

IUPACtert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
SMILESC/N=C(\NCCCOC)NCC(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O3/c1-13(12-20(6)15(21)23-16(2,3)4)11-19-14(17-5)18-9-8-10-22-7/h13H,8-12H2,1-7H3,(H2,17,18,19)
InChIKeyBGDZAWJHHLGIJE-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.69
Rot. Bonds8

About tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 111779323) has the molecular formula C16H34N4O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
PubChem CID111779323
Molecular FormulaC16H34N4O3
Molecular Weight330.47 g/mol
Exact Mass330.26
IUPAC Nametert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
SMILESC/N=C(\NCCCOC)NCC(C)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O3/c1-13(12-20(6)15(21)23-16(2,3)4)11-19-14(17-5)18-9-8-10-22-7/h13H,8-12H2,1-7H3,(H2,17,18,19)
InChIKeyBGDZAWJHHLGIJE-UHFFFAOYSA-N
XLogP1.69
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.69
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-butyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111781295
tert-butyl N-[(2R)-3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 124558232
tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111406449
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 111117828
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117827
tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111826290
tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate
CID 110942088
tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111783622
1-(3-methoxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 110975003
tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111691913
tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111407172
tert-butyl N-[(2R)-3-(ethylcarbamoylamino)-2-methylpropyl]-N-methylcarbamate
CID 97028935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate (CID 111779323) is tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate is C/N=C(\NCCCOC)NCC(C)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is BGDZAWJHHLGIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3/c1-13(12-20(6)15(21)23-16(2,3)4)11-19-14(17-5)18-9-8-10-22-7/h13H,8-12H2,1-7H3,(H2,17,18,19).
What are the key properties of tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 330.47 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 111779323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).