1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C21H31IN4O2 — CID 111000480

IUPAC1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCOc1ccc(Oc2cc(CN/C(=N/C)NC(C)C(C)C)ccn2)cc1.I
InChIInChI=1S/C21H30N4O2.HI/c1-6-26-18-7-9-19(10-8-18)27-20-13-17(11-12-23-20)14-24-21(22-5)25-16(4)15(2)3;/h7-13,15-16H,6,14H2,1-5H3,(H2,22,24,25);1H
InChIKeyVZYARQHTQPKELC-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.60
Rot. Bonds8

About 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111000480) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111000480
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCOc1ccc(Oc2cc(CN/C(=N/C)NC(C)C(C)C)ccn2)cc1.I
InChIInChI=1S/C21H30N4O2.HI/c1-6-26-18-7-9-19(10-8-18)27-20-13-17(11-12-23-20)14-24-21(22-5)25-16(4)15(2)3;/h7-13,15-16H,6,14H2,1-5H3,(H2,22,24,25);1H
InChIKeyVZYARQHTQPKELC-UHFFFAOYSA-N
XLogP4.60
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.60
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-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001503
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002774
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125868
N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384180
1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953159
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231831
4-amino-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]butanamide
CID 119847529
1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111532613
1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111881307
1-butan-2-yl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110943221
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173
1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894270

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111000480) is 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is CCOc1ccc(Oc2cc(CN/C(=N/C)NC(C)C(C)C)ccn2)cc1.I.
What is the InChIKey of 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is VZYARQHTQPKELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-6-26-18-7-9-19(10-8-18)27-20-13-17(11-12-23-20)14-24-21(22-5)25-16(4)15(2)3;/h7-13,15-16H,6,14H2,1-5H3,(H2,22,24,25);1H.
What are the key properties of 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111000480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).