tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

C18H33IN4O4 — CID 111672701

IUPACtert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C18H32N4O4.HI/c1-6-19-15(22-13-18(5,24)14-9-7-12-25-14)20-10-8-11-21-16(23)26-17(2,3)4;/h7,9,12,24H,6,8,10-11,13H2,1-5H3,(H,21,23)(H2,19,20,22);1H
InChIKeyCXMTVMJVRFQBAN-UHFFFAOYSA-N
MW496.39 g/mol
LogP2.58
Rot. Bonds8

About tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111672701) has the molecular formula C18H33IN4O4 and a molecular weight of 496.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111672701
Molecular FormulaC18H33IN4O4
Molecular Weight496.39 g/mol
Exact Mass496.15
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C18H32N4O4.HI/c1-6-19-15(22-13-18(5,24)14-9-7-12-25-14)20-10-8-11-21-16(23)26-17(2,3)4;/h7,9,12,24H,6,8,10-11,13H2,1-5H3,(H,21,23)(H2,19,20,22);1H
InChIKeyCXMTVMJVRFQBAN-UHFFFAOYSA-N
XLogP2.58
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109417667
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111671923
N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide
CID 111672794
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
CID 111671924
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
CID 111511216
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111519257
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111671498
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111672329
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672753
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313
1-[3-(dipropylamino)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671885

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111672701) is tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is CXMTVMJVRFQBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O4.HI/c1-6-19-15(22-13-18(5,24)14-9-7-12-25-14)20-10-8-11-21-16(23)26-17(2,3)4;/h7,9,12,24H,6,8,10-11,13H2,1-5H3,(H,21,23)(H2,19,20,22);1H.
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 2.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111672701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).