tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate

C13H26N4O2 — CID 111911190

IUPACtert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
SMILESCC/N=C(\NCC)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H26N4O2/c1-6-14-11(15-7-2)16-10-8-17(9-10)12(18)19-13(3,4)5/h10H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyLFKAKKAFPTWDJE-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.18
Rot. Bonds3

About tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate

tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate (PubChem CID 111911190) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
PubChem CID111911190
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC Nametert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
SMILESCC/N=C(\NCC)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H26N4O2/c1-6-14-11(15-7-2)16-10-8-17(9-10)12(18)19-13(3,4)5/h10H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyLFKAKKAFPTWDJE-UHFFFAOYSA-N
XLogP1.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639
tert-butyl 3-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466338
tert-butyl 3-[[N-ethyl-N'-(2-ethylsulfonylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467334
tert-butyl 3-[[N'-ethyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466566
tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465796
tert-butyl 3-[[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465293
tert-butyl 3-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467353
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467035
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466026
tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466386
tert-butyl 3-[[N-ethyl-N'-[4-(2-methoxyethoxy)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465432
tert-butyl 3-[[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate (CID 111911190) is tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate is CC/N=C(\NCC)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate?
The InChIKey is LFKAKKAFPTWDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2/c1-6-14-11(15-7-2)16-10-8-17(9-10)12(18)19-13(3,4)5/h10H,6-9H2,1-5H3,(H2,14,15,16).
What are the key properties of tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate has a molecular weight of 270.38 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 111911190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).