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

C20H37IN4O2 — CID 111388055

IUPAC1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCc1ccco1)NCCCN1CCC(C)CC1.I
InChIInChI=1S/C20H36N4O2.HI/c1-3-21-20(22-10-5-12-24-13-8-18(2)9-14-24)23-11-6-15-25-17-19-7-4-16-26-19;/h4,7,16,18H,3,5-6,8-15,17H2,1-2H3,(H2,21,22,23);1H
InChIKeyLTAJWCHBVNOATF-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.48
Rot. Bonds11

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

1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111388055) has the molecular formula C20H37IN4O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111388055
Molecular FormulaC20H37IN4O2
Molecular Weight492.45 g/mol
Exact Mass492.20
IUPAC Name1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCc1ccco1)NCCCN1CCC(C)CC1.I
InChIInChI=1S/C20H36N4O2.HI/c1-3-21-20(22-10-5-12-24-13-8-18(2)9-14-24)23-11-6-15-25-17-19-7-4-16-26-19;/h4,7,16,18H,3,5-6,8-15,17H2,1-2H3,(H2,21,22,23);1H
InChIKeyLTAJWCHBVNOATF-UHFFFAOYSA-N
XLogP3.48
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.48
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

1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111399050
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111354823
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111399076
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111400063
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111969126
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111128283
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111399639
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-(4-methylcyclohexyl)guanidine
CID 111256379
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111400152
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111399106
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647240

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111388055) is 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCc1ccco1)NCCCN1CCC(C)CC1.I.
What is the InChIKey of 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is LTAJWCHBVNOATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2.HI/c1-3-21-20(22-10-5-12-24-13-8-18(2)9-14-24)23-11-6-15-25-17-19-7-4-16-26-19;/h4,7,16,18H,3,5-6,8-15,17H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111388055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).