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

C20H28IN3O2 — CID 110060661

IUPAC2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCOCC(N/C(=N/Cc1ccccc1)NCCc1ccco1)C1CC1.I
InChIInChI=1S/C20H27N3O2.HI/c1-24-15-19(17-9-10-17)23-20(21-12-11-18-8-5-13-25-18)22-14-16-6-3-2-4-7-16;/h2-8,13,17,19H,9-12,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyRMBNFVBEPBBKSA-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.60
Rot. Bonds9

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

2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110060661) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110060661
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCOCC(N/C(=N/Cc1ccccc1)NCCc1ccco1)C1CC1.I
InChIInChI=1S/C20H27N3O2.HI/c1-24-15-19(17-9-10-17)23-20(21-12-11-18-8-5-13-25-18)22-14-16-6-3-2-4-7-16;/h2-8,13,17,19H,9-12,14-15H2,1H3,(H2,21,22,23);1H
InChIKeyRMBNFVBEPBBKSA-UHFFFAOYSA-N
XLogP3.60
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110060700
1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110060675
1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110060654
1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110060655
1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110060678
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide
CID 110052841
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
2-benzyl-1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110059651
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711473
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
CID 110052755
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111860996
2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110954221

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110060661) is 2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is COCC(N/C(=N/Cc1ccccc1)NCCc1ccco1)C1CC1.I.
What is the InChIKey of 2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is RMBNFVBEPBBKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-24-15-19(17-9-10-17)23-20(21-12-11-18-8-5-13-25-18)22-14-16-6-3-2-4-7-16;/h2-8,13,17,19H,9-12,14-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110060661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).