tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide

C17H30IN3O3 — CID 111465865

IUPACtert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC(C)(C)C)NCc1ccco1.I
InChIInChI=1S/C17H29N3O3.HI/c1-17(2,3)23-15(21)10-6-5-7-11-19-16(18-4)20-13-14-9-8-12-22-14;/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,18,19,20);1H
InChIKeyJRTGXXBQJGFSOU-UHFFFAOYSA-N
MW451.35 g/mol
LogP3.46
Rot. Bonds8

About tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide

tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111465865) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111465865
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Nametert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC(C)(C)C)NCc1ccco1.I
InChIInChI=1S/C17H29N3O3.HI/c1-17(2,3)23-15(21)10-6-5-7-11-19-16(18-4)20-13-14-9-8-12-22-14;/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,18,19,20);1H
InChIKeyJRTGXXBQJGFSOU-UHFFFAOYSA-N
XLogP3.46
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111355009
tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111829866
tert-butyl 4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110934744
tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
3-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 110934465
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111838866
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
1-(furan-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 110934708
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886201
tert-butyl N-[3-[[N-[2-(furan-2-carbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide (CID 111465865) is tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide is C/N=C(\NCCCCCC(=O)OC(C)(C)C)NCc1ccco1.I.
What is the InChIKey of tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is JRTGXXBQJGFSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.HI/c1-17(2,3)23-15(21)10-6-5-7-11-19-16(18-4)20-13-14-9-8-12-22-14;/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111465865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).