2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide

C21H32IN3O2 — CID 110052841

IUPAC2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide
SMILESCOCCC(C)(C)CN/C(=N/Cc1ccccc1)NCCc1ccco1.I
InChIInChI=1S/C21H31N3O2.HI/c1-21(2,12-15-25-3)17-24-20(22-13-11-19-10-7-14-26-19)23-16-18-8-5-4-6-9-18;/h4-10,14H,11-13,15-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyWAPMNOBOEOOPPR-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.24
Rot. Bonds10

About 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide (PubChem CID 110052841) has the molecular formula C21H32IN3O2 and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide
PubChem CID110052841
Molecular FormulaC21H32IN3O2
Molecular Weight485.41 g/mol
Exact Mass485.15
IUPAC Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide
SMILESCOCCC(C)(C)CN/C(=N/Cc1ccccc1)NCCc1ccco1.I
InChIInChI=1S/C21H31N3O2.HI/c1-21(2,12-15-25-3)17-24-20(22-13-11-19-10-7-14-26-19)23-16-18-8-5-4-6-9-18;/h4-10,14H,11-13,15-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyWAPMNOBOEOOPPR-UHFFFAOYSA-N
XLogP4.24
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.24
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-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110050739
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711473
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111751331
2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110052829
2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110060661
1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842082
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
CID 110052755
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111751453
1-[2-(4-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540992
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657228
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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide (CID 110052841) is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide is COCCC(C)(C)CN/C(=N/Cc1ccccc1)NCCc1ccco1.I.
What is the InChIKey of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide?
The InChIKey is WAPMNOBOEOOPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.HI/c1-21(2,12-15-25-3)17-24-20(22-13-11-19-10-7-14-26-19)23-16-18-8-5-4-6-9-18;/h4-10,14H,11-13,15-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide?
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110052841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).