tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate

C15H32N4O2 — CID 111150916

IUPACtert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
SMILESCCCC/N=C(\NCC)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H32N4O2/c1-7-9-10-17-13(16-8-2)18-11-12-19(6)14(20)21-15(3,4)5/h7-12H2,1-6H3,(H2,16,17,18)
InChIKeyDYLHXEAKBVGMKI-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.21
Rot. Bonds7

About tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate (PubChem CID 111150916) has the molecular formula C15H32N4O2 and a molecular weight of 300.45 g/mol. Its IUPAC name is tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
PubChem CID111150916
Molecular FormulaC15H32N4O2
Molecular Weight300.45 g/mol
Exact Mass300.25
IUPAC Nametert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
SMILESCCCC/N=C(\NCC)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H32N4O2/c1-7-9-10-17-13(16-8-2)18-11-12-19(6)14(20)21-15(3,4)5/h7-12H2,1-6H3,(H2,16,17,18)
InChIKeyDYLHXEAKBVGMKI-UHFFFAOYSA-N
XLogP2.21
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 110978486
tert-butyl N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111179663
tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111905210
tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111096126
tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111280858
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111665115
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111222580
tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111631924
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111654228
tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109409475

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate (CID 111150916) is tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate is CCCC/N=C(\NCC)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate?
The InChIKey is DYLHXEAKBVGMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2/c1-7-9-10-17-13(16-8-2)18-11-12-19(6)14(20)21-15(3,4)5/h7-12H2,1-6H3,(H2,16,17,18).
What are the key properties of tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate has a molecular weight of 300.45 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 111150916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).