tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate

C17H26N4O2 — CID 111911196

IUPACtert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate
SMILESCCc1cccc(N/C(N)=N/C2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C17H26N4O2/c1-5-12-7-6-8-13(9-12)19-15(18)20-14-10-21(11-14)16(22)23-17(2,3)4/h6-9,14H,5,10-11H2,1-4H3,(H3,18,19,20)
InChIKeyWUUZRXYKVMEGHF-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate

tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate (PubChem CID 111911196) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate
PubChem CID111911196
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nametert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate
SMILESCCc1cccc(N/C(N)=N/C2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C17H26N4O2/c1-5-12-7-6-8-13(9-12)19-15(18)20-14-10-21(11-14)16(22)23-17(2,3)4/h6-9,14H,5,10-11H2,1-4H3,(H3,18,19,20)
InChIKeyWUUZRXYKVMEGHF-UHFFFAOYSA-N
XLogP2.59
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.59
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-[[[amino-(3-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082976
tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111070953
tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate
CID 166182825
1-(3-ethylphenyl)-2-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111069217
1-(3-ethylphenyl)-2-(3-piperidin-1-ylcyclobutyl)guanidine
CID 120662966
tert-butyl 3-[[N'-[(3-acetamidophenyl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465641
1-N-(3-ethylphenyl)pyrrolidine-1,3,4-tricarboxamide
CID 126815827
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl 3-[[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466504
1-[3-(aminomethyl)phenyl]-2-cyclopropylguanidine
CID 18622151
tert-butyl N-[4-(3-ethylanilino)cyclohexyl]carbamate
CID 103715367
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094994

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate (CID 111911196) is tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate is CCc1cccc(N/C(N)=N/C2CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate?
The InChIKey is WUUZRXYKVMEGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-5-12-7-6-8-13(9-12)19-15(18)20-14-10-21(11-14)16(22)23-17(2,3)4/h6-9,14H,5,10-11H2,1-4H3,(H3,18,19,20).
What are the key properties of tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate?
tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate is sourced from PubChem (CID 111911196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).