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

C21H31IN4O2 — CID 111588726

IUPAC2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCC)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C21H30N4O2.HI/c1-5-22-21(25-15-18-8-7-12-23-20(18)27-6-2)24-13-11-17-10-9-16(3)19(14-17)26-4;/h7-10,12,14H,5-6,11,13,15H2,1-4H3,(H2,22,24,25);1H
InChIKeyNOAYDFDSUFDPHF-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.71
Rot. Bonds9

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

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111588726) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111588726
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCC)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C21H30N4O2.HI/c1-5-22-21(25-15-18-8-7-12-23-20(18)27-6-2)24-13-11-17-10-9-16(3)19(14-17)26-4;/h7-10,12,14H,5-6,11,13,15H2,1-4H3,(H2,22,24,25);1H
InChIKeyNOAYDFDSUFDPHF-UHFFFAOYSA-N
XLogP3.71
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
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

1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588756
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111245564
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111649573
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111170484
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213336
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111214666
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217032
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939194
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589737
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111588695
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474282
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588768

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide (CID 111588726) is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCC)NCCc1ccc(C)c(OC)c1.I.
What is the InChIKey of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is NOAYDFDSUFDPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-5-22-21(25-15-18-8-7-12-23-20(18)27-6-2)24-13-11-17-10-9-16(3)19(14-17)26-4;/h7-10,12,14H,5-6,11,13,15H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide?
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111588726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).