tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate

C18H29N5O4 — CID 109465352

IUPACtert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CC(=O)NCc1ccco1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H29N5O4/c1-5-19-16(21-10-15(24)20-9-14-7-6-8-26-14)22-13-11-23(12-13)17(25)27-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3,(H,20,24)(H2,19,21,22)
InChIKeyWVTCBNIHESNXBY-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.07
Rot. Bonds6

About tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109465352) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109465352
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESCCN/C(=N\CC(=O)NCc1ccco1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H29N5O4/c1-5-19-16(21-10-15(24)20-9-14-7-6-8-26-14)22-13-11-23(12-13)17(25)27-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3,(H,20,24)(H2,19,21,22)
InChIKeyWVTCBNIHESNXBY-UHFFFAOYSA-N
XLogP1.07
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466338
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886201
tert-butyl 3-[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466096
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466707
tert-butyl 3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466856
tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110055376
tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110055200
tert-butyl 3-[[N'-[(5-carbamoylfuran-2-yl)methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465893
tert-butyl 3-[[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466681
tert-butyl 3-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639
tert-butyl 4-(furan-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 127575362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109465352) is tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate is CCN/C(=N\CC(=O)NCc1ccco1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is WVTCBNIHESNXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-5-19-16(21-10-15(24)20-9-14-7-6-8-26-14)22-13-11-23(12-13)17(25)27-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3,(H,20,24)(H2,19,21,22).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109465352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).