tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C17H31IN4O3 — CID 111355937

IUPACtert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN(CCN/C(=N\C)NCCc1ccco1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H30N4O3.HI/c1-6-21(16(22)24-17(2,3)4)12-11-20-15(18-5)19-10-9-14-8-7-13-23-14;/h7-8,13H,6,9-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyZQHOXBUTFUQCOB-UHFFFAOYSA-N
MW466.36 g/mol
LogP2.86
Rot. Bonds7

About tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111355937) has the molecular formula C17H31IN4O3 and a molecular weight of 466.36 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111355937
Molecular FormulaC17H31IN4O3
Molecular Weight466.36 g/mol
Exact Mass466.14
IUPAC Nametert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN(CCN/C(=N\C)NCCc1ccco1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H30N4O3.HI/c1-6-21(16(22)24-17(2,3)4)12-11-20-15(18-5)19-10-9-14-8-7-13-23-14;/h7-8,13H,6,9-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyZQHOXBUTFUQCOB-UHFFFAOYSA-N
XLogP2.86
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 52.86
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111838879
N,N-diethyl-4-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111356533
1-[(2-ethylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111635870
tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 110982138
tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111169000
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111375268
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111552745
tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111838866
tert-butyl N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
CID 111385136
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354606
tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
CID 109431281

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111355937) is tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN(CCN/C(=N\C)NCCc1ccco1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is ZQHOXBUTFUQCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3.HI/c1-6-21(16(22)24-17(2,3)4)12-11-20-15(18-5)19-10-9-14-8-7-13-23-14;/h7-8,13H,6,9-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 466.36 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111355937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).