1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide

C17H28IN5O2 — CID 111672401

IUPAC1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCCn1cc(C)cn1.I
InChIInChI=1S/C17H27N5O2.HI/c1-4-18-16(19-8-6-9-22-12-14(2)11-21-22)20-13-17(3,23)15-7-5-10-24-15;/h5,7,10-12,23H,4,6,8-9,13H2,1-3H3,(H2,18,19,20);1H
InChIKeyRSDFXVSHRULMGV-UHFFFAOYSA-N
MW461.35 g/mol
LogP2.26
Rot. Bonds8

About 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111672401) has the molecular formula C17H28IN5O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
PubChem CID111672401
Molecular FormulaC17H28IN5O2
Molecular Weight461.35 g/mol
Exact Mass461.13
IUPAC Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCCn1cc(C)cn1.I
InChIInChI=1S/C17H27N5O2.HI/c1-4-18-16(19-8-6-9-22-12-14(2)11-21-22)20-13-17(3,23)15-7-5-10-24-15;/h5,7,10-12,23H,4,6,8-9,13H2,1-3H3,(H2,18,19,20);1H
InChIKeyRSDFXVSHRULMGV-UHFFFAOYSA-N
XLogP2.26
TPSA87.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 52.26
H-Bond Donors ≤ 53
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

1-ethyl-2-(furan-2-ylmethyl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 110937925
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 109418087
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
CID 111511216
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111520580
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111672550
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111671498
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672753
1-[3-(dipropylamino)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671885
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111671595
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111672701
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672514

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (CID 111672401) is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCCCn1cc(C)cn1.I.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is RSDFXVSHRULMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.HI/c1-4-18-16(19-8-6-9-22-12-14(2)11-21-22)20-13-17(3,23)15-7-5-10-24-15;/h5,7,10-12,23H,4,6,8-9,13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 461.35 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111672401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).