2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C20H28IN3O2 — CID 111668789

IUPAC2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(=N/CC2CC2)NCCc2ccco2)cc1.I
InChIInChI=1S/C20H27N3O2.HI/c1-24-18-8-6-16(7-9-18)10-12-21-20(23-15-17-4-5-17)22-13-11-19-3-2-14-25-19;/h2-3,6-9,14,17H,4-5,10-13,15H2,1H3,(H2,21,22,23);1H
InChIKeyCGTOLUHZBXUESV-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.64
Rot. Bonds9

About 2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111668789) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111668789
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(=N/CC2CC2)NCCc2ccco2)cc1.I
InChIInChI=1S/C20H27N3O2.HI/c1-24-18-8-6-16(7-9-18)10-12-21-20(23-15-17-4-5-17)22-13-11-19-3-2-14-25-19;/h2-3,6-9,14,17H,4-5,10-13,15H2,1H3,(H2,21,22,23);1H
InChIKeyCGTOLUHZBXUESV-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
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

2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110061585
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-propylguanidine
CID 111541292
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111540305
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine
CID 110050520
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110051730
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111842345
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111668725
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541053
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111769882
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111668789) is 2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(=N/CC2CC2)NCCc2ccco2)cc1.I.
What is the InChIKey of 2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is CGTOLUHZBXUESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-24-18-8-6-16(7-9-18)10-12-21-20(23-15-17-4-5-17)22-13-11-19-3-2-14-25-19;/h2-3,6-9,14,17H,4-5,10-13,15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111668789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).