1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

C21H31IN4O2 — CID 110964392

IUPAC1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(OCC)cc2)c1)NC(C)(C)C.I
InChIInChI=1S/C21H30N4O2.HI/c1-6-22-20(25-21(3,4)5)24-15-16-12-13-23-19(14-16)27-18-10-8-17(9-11-18)26-7-2;/h8-14H,6-7,15H2,1-5H3,(H2,22,24,25);1H
InChIKeyDDTVZLHACINKGM-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.74
Rot. Bonds7

About 1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 110964392) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID110964392
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(OCC)cc2)c1)NC(C)(C)C.I
InChIInChI=1S/C21H30N4O2.HI/c1-6-22-20(25-21(3,4)5)24-15-16-12-13-23-19(14-16)27-18-10-8-17(9-11-18)26-7-2;/h8-14H,6-7,15H2,1-5H3,(H2,22,24,25);1H
InChIKeyDDTVZLHACINKGM-UHFFFAOYSA-N
XLogP4.74
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.74
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'}

Analyze 1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-yl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110943221
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713060
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-propylguanidine
CID 111051132
1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111051125
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111612019
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417259
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345689
N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384180
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111179128
1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111547260
2-[[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111363923
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 111943205

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (CID 110964392) is 1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccnc(Oc2ccc(OCC)cc2)c1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is DDTVZLHACINKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-6-22-20(25-21(3,4)5)24-15-16-12-13-23-19(14-16)27-18-10-8-17(9-11-18)26-7-2;/h8-14H,6-7,15H2,1-5H3,(H2,22,24,25);1H.
What are the key properties of 1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?
1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110964392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).