1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide

C21H30IN3O — CID 111199259

IUPAC1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCCCc1ccccc1.I
InChIInChI=1S/C21H29N3O.HI/c1-3-22-21(23-14-8-13-18-9-5-4-6-10-18)24-16-19-11-7-12-20(15-19)17-25-2;/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyJRCAGUSSSVXITM-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.14
Rot. Bonds9

About 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide

1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111199259) has the molecular formula C21H30IN3O and a molecular weight of 467.40 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111199259
Molecular FormulaC21H30IN3O
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC Name1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCCCc1ccccc1.I
InChIInChI=1S/C21H29N3O.HI/c1-3-22-21(23-14-8-13-18-9-5-4-6-10-18)24-16-19-11-7-12-20(15-19)17-25-2;/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyJRCAGUSSSVXITM-UHFFFAOYSA-N
XLogP4.14
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[[3-(methoxymethyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004774
1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239680
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
1-ethyl-3-(2-methoxyethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939465
2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110954367
1-ethyl-3-(3-methoxypropyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110975712
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474783
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111135717
methyl 4-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162310
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199058
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980003
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352753

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111199259) is 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COC)c1)NCCCc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is JRCAGUSSSVXITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.HI/c1-3-22-21(23-14-8-13-18-9-5-4-6-10-18)24-16-19-11-7-12-20(15-19)17-25-2;/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111199259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).