tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C16H34N4O4 — CID 111885517

IUPACtert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCCCOCCOC)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O4/c1-16(2,3)24-15(21)20-10-9-19-14(17-4)18-8-6-7-11-23-13-12-22-5/h6-13H2,1-5H3,(H,20,21)(H2,17,18,19)
InChIKeyCMJSYJMPZQZEQU-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.12
Rot. Bonds11

About tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111885517) has the molecular formula C16H34N4O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111885517
Molecular FormulaC16H34N4O4
Molecular Weight346.47 g/mol
Exact Mass346.26
IUPAC Nametert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCCCOCCOC)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O4/c1-16(2,3)24-15(21)20-10-9-19-14(17-4)18-8-6-7-11-23-13-12-22-5/h6-13H2,1-5H3,(H,20,21)(H2,17,18,19)
InChIKeyCMJSYJMPZQZEQU-UHFFFAOYSA-N
XLogP1.12
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.12
H-Bond Donors ≤ 53
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

tert-butyl N-[2-[[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883818
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
tert-butyl N-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886369
tert-butyl N-[2-[[N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884421
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111406449
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
tert-butyl N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170538962
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473962
3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate
CID 11569485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111885517) is tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCCCOCCOC)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is CMJSYJMPZQZEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O4/c1-16(2,3)24-15(21)20-10-9-19-14(17-4)18-8-6-7-11-23-13-12-22-5/h6-13H2,1-5H3,(H,20,21)(H2,17,18,19).
What are the key properties of tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 346.47 g/mol, XLogP of 1.12, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111885517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).