tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H34N4O3 — CID 110055200

IUPACtert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCN/C(=N\CCc1ccco1)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N4O3/c1-5-22-19(23-11-10-18-7-6-12-27-18)24-15-13-16-8-9-17(14-15)25(16)20(26)28-21(2,3)4/h6-7,12,15-17H,5,8-11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyYJEBZBAZNXUHMU-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 110055200) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID110055200
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCN/C(=N\CCc1ccco1)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N4O3/c1-5-22-19(23-11-10-18-7-6-12-27-18)24-15-13-16-8-9-17(14-15)25(16)20(26)28-21(2,3)4/h6-7,12,15-17H,5,8-11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyYJEBZBAZNXUHMU-UHFFFAOYSA-N
XLogP3.31
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 110055209
tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110055376
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 110054555
tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465352
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 111993620
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 110054148
tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 111993137
tert-butyl 3-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 109405342
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 110054472
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 110055715
tert-butyl 3-[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110040331
tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111838866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 110055200) is tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCN/C(=N\CCc1ccco1)NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YJEBZBAZNXUHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-5-22-19(23-11-10-18-7-6-12-27-18)24-15-13-16-8-9-17(14-15)25(16)20(26)28-21(2,3)4/h6-7,12,15-17H,5,8-11,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 110055200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).