1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide

C19H26IN3O — CID 110953853

IUPAC1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C)c1)NCc1ccccc1.I
InChIInChI=1S/C19H25N3O.HI/c1-4-20-19(21-13-16-8-6-5-7-9-16)22-14-17-10-11-18(23-3)15(2)12-17;/h5-12H,4,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyNRFGUGWSKDCNBV-UHFFFAOYSA-N
MW439.34 g/mol
LogP3.88
Rot. Bonds6

About 1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide

1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110953853) has the molecular formula C19H26IN3O and a molecular weight of 439.34 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID110953853
Molecular FormulaC19H26IN3O
Molecular Weight439.34 g/mol
Exact Mass439.11
IUPAC Name1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C)c1)NCc1ccccc1.I
InChIInChI=1S/C19H25N3O.HI/c1-4-20-19(21-13-16-8-6-5-7-9-16)22-14-17-10-11-18(23-3)15(2)12-17;/h5-12H,4,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyNRFGUGWSKDCNBV-UHFFFAOYSA-N
XLogP3.88
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 53.88
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-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine
CID 111215577
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225444
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110952323
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899720
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111999846
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide (CID 110953853) is 1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(C)c1)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NRFGUGWSKDCNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.HI/c1-4-20-19(21-13-16-8-6-5-7-9-16)22-14-17-10-11-18(23-3)15(2)12-17;/h5-12H,4,13-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide?
1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 439.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110953853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).