3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C21H31IN4O3 — CID 111274220

IUPAC3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCCOC)N(C)CCOc1ccccc1.I
InChIInChI=1S/C21H30N4O3.HI/c1-4-22-21(25(2)13-14-27-19-10-6-5-7-11-19)24-17-18-9-8-12-23-20(18)28-16-15-26-3;/h5-12H,4,13-17H2,1-3H3,(H,22,24);1H
InChIKeyPGSURPWXHUHMLW-UHFFFAOYSA-N
MW514.41 g/mol
LogP3.20
Rot. Bonds11

About 3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide

3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111274220) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111274220
Molecular FormulaC21H31IN4O3
Molecular Weight514.41 g/mol
Exact Mass514.14
IUPAC Name3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCCOC)N(C)CCOc1ccccc1.I
InChIInChI=1S/C21H30N4O3.HI/c1-4-22-21(25(2)13-14-27-19-10-6-5-7-11-19)24-17-18-9-8-12-23-20(18)28-16-15-26-3;/h5-12H,4,13-17H2,1-3H3,(H,22,24);1H
InChIKeyPGSURPWXHUHMLW-UHFFFAOYSA-N
XLogP3.20
TPSA68.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N,N-diethyl-2-[[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111009529
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine
CID 111307724
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111273137
1-[3-[[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111273830
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651159
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273605
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111273186
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009230
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004612

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111274220) is 3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCCOC)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is PGSURPWXHUHMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-4-22-21(25(2)13-14-27-19-10-6-5-7-11-19)24-17-18-9-8-12-23-20(18)28-16-15-26-3;/h5-12H,4,13-17H2,1-3H3,(H,22,24);1H.
What are the key properties of 3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111274220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).