2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide

C20H28IN3O — CID 110954153

IUPAC2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCC(C)c1ccccc1OC.I
InChIInChI=1S/C20H27N3O.HI/c1-4-21-20(23-15-17-10-6-5-7-11-17)22-14-16(2)18-12-8-9-13-19(18)24-3;/h5-13,16H,4,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyMEXOMHLXOUZTGL-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.17
Rot. Bonds7

About 2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide

2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide (PubChem CID 110954153) has the molecular formula C20H28IN3O and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
PubChem CID110954153
Molecular FormulaC20H28IN3O
Molecular Weight453.37 g/mol
Exact Mass453.13
IUPAC Name2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCC(C)c1ccccc1OC.I
InChIInChI=1S/C20H27N3O.HI/c1-4-21-20(23-15-17-10-6-5-7-11-17)22-14-16(2)18-12-8-9-13-19(18)24-3;/h5-13,16H,4,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyMEXOMHLXOUZTGL-UHFFFAOYSA-N
XLogP4.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-3-[2-(2-methoxyphenyl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257482
1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343504
1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216894
1-ethyl-2-[2-(2-methoxyphenyl)propyl]-3-propylguanidine;hydroiodide
CID 111225492
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342342
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179155
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-phenylpropyl)guanidine
CID 111342533
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683006
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683008
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide (CID 110954153) is 2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCC(C)c1ccccc1OC.I.
What is the InChIKey of 2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide?
The InChIKey is MEXOMHLXOUZTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.HI/c1-4-21-20(23-15-17-10-6-5-7-11-17)22-14-16(2)18-12-8-9-13-19(18)24-3;/h5-13,16H,4,14-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide?
2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110954153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).