1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H30IN3O3 — CID 110060655

IUPAC1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCOCC(N/C(=N/CC1CCCO1)NCCc1ccco1)C1CC1.I
InChIInChI=1S/C18H29N3O3.HI/c1-22-13-17(14-6-7-14)21-18(20-12-16-5-3-11-24-16)19-9-8-15-4-2-10-23-15;/h2,4,10,14,16-17H,3,5-9,11-13H2,1H3,(H2,19,20,21);1H
InChIKeyYBSUPEOBTRYHEU-UHFFFAOYSA-N
MW463.36 g/mol
LogP2.58
Rot. Bonds9

About 1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110060655) has the molecular formula C18H30IN3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110060655
Molecular FormulaC18H30IN3O3
Molecular Weight463.36 g/mol
Exact Mass463.13
IUPAC Name1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCOCC(N/C(=N/CC1CCCO1)NCCc1ccco1)C1CC1.I
InChIInChI=1S/C18H29N3O3.HI/c1-22-13-17(14-6-7-14)21-18(20-12-16-5-3-11-24-16)19-9-8-15-4-2-10-23-15;/h2,4,10,14,16-17H,3,5-9,11-13H2,1H3,(H2,19,20,21);1H
InChIKeyYBSUPEOBTRYHEU-UHFFFAOYSA-N
XLogP2.58
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.58
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

1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111494562
1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110060654
2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110060661
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-phenylethyl)guanidine
CID 111492478
1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110060675
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651785
1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651691
1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110060700
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-pentylguanidine
CID 111538242
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 111842135

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 110060655) is 1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is COCC(N/C(=N/CC1CCCO1)NCCc1ccco1)C1CC1.I.
What is the InChIKey of 1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is YBSUPEOBTRYHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.HI/c1-22-13-17(14-6-7-14)21-18(20-12-16-5-3-11-24-16)19-9-8-15-4-2-10-23-15;/h2,4,10,14,16-17H,3,5-9,11-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110060655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).