tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate

C16H34N4O3 — CID 110942088

IUPACtert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate
SMILESC/N=C(/NCCCN(C(=O)OC(C)(C)C)C(C)C)NCCOC
InChIInChI=1S/C16H34N4O3/c1-13(2)20(15(21)23-16(3,4)5)11-8-9-18-14(17-6)19-10-12-22-7/h13H,8-12H2,1-7H3,(H2,17,18,19)
InChIKeyLPCCQENDNZJAGE-UHFFFAOYSA-N
MW330.47 g/mol
LogP1.83
Rot. Bonds8

About tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate

tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate (PubChem CID 110942088) has the molecular formula C16H34N4O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate
PubChem CID110942088
Molecular FormulaC16H34N4O3
Molecular Weight330.47 g/mol
Exact Mass330.26
IUPAC Nametert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate
SMILESC/N=C(/NCCCN(C(=O)OC(C)(C)C)C(C)C)NCCOC
InChIInChI=1S/C16H34N4O3/c1-13(2)20(15(21)23-16(3,4)5)11-8-9-18-14(17-6)19-10-12-22-7/h13H,8-12H2,1-7H3,(H2,17,18,19)
InChIKeyLPCCQENDNZJAGE-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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-cyclopropyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 110936782
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
CID 110992169
1-[3-[di(propan-2-yl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111692570
tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111691913
tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111406449
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 111779323
tert-butyl N-[3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 111019380
tert-butyl N-cyclopropyl-N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111407172
1-(2-methoxyethyl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 110941688
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885811
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942737
tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884421

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate (CID 110942088) is tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate is C/N=C(/NCCCN(C(=O)OC(C)(C)C)C(C)C)NCCOC.
What is the InChIKey of tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate?
The InChIKey is LPCCQENDNZJAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3/c1-13(2)20(15(21)23-16(3,4)5)11-8-9-18-14(17-6)19-10-12-22-7/h13H,8-12H2,1-7H3,(H2,17,18,19).
What are the key properties of tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate?
tert-butyl N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate has a molecular weight of 330.47 g/mol, XLogP of 1.83, 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-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 110942088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).