3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C23H34IN3O3 — CID 111288854

IUPAC3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C23H33N3O3.HI/c1-7-24-23(26(3)16-18-10-8-17(2)9-11-18)25-15-14-19-12-13-20(27-4)22(29-6)21(19)28-5;/h8-13H,7,14-16H2,1-6H3,(H,24,25);1H
InChIKeyCXBYRLGJYQVKFX-UHFFFAOYSA-N
MW527.45 g/mol
LogP4.28
Rot. Bonds9

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

3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111288854) has the molecular formula C23H34IN3O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111288854
Molecular FormulaC23H34IN3O3
Molecular Weight527.45 g/mol
Exact Mass527.16
IUPAC Name3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C23H33N3O3.HI/c1-7-24-23(26(3)16-18-10-8-17(2)9-11-18)25-15-14-19-12-13-20(27-4)22(29-6)21(19)28-5;/h8-13H,7,14-16H2,1-6H3,(H,24,25);1H
InChIKeyCXBYRLGJYQVKFX-UHFFFAOYSA-N
XLogP4.28
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307935
1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110935047
2,3-diethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288888
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289151
methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate;hydroiodide
CID 111288874
N-[2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111288968
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402001
methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate
CID 111288875
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289906
N-[5-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111289103

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111288854) is 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is CXBYRLGJYQVKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.HI/c1-7-24-23(26(3)16-18-10-8-17(2)9-11-18)25-15-14-19-12-13-20(27-4)22(29-6)21(19)28-5;/h8-13H,7,14-16H2,1-6H3,(H,24,25);1H.
What are the key properties of 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111288854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).