2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

C24H37IN4O3 — CID 111713060

IUPAC2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1ccnc(Oc2ccc(OCC)cc2)c1)NCC.I
InChIInChI=1S/C24H36N4O3.HI/c1-4-7-19(13-15-29)17-27-24(25-5-2)28-18-20-12-14-26-23(16-20)31-22-10-8-21(9-11-22)30-6-3;/h8-12,14,16,19,29H,4-7,13,15,17-18H2,1-3H3,(H2,25,27,28);1H
InChIKeyNGPYCAASBFFQEZ-UHFFFAOYSA-N
MW556.49 g/mol
LogP4.74
Rot. Bonds13

About 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (PubChem CID 111713060) has the molecular formula C24H37IN4O3 and a molecular weight of 556.49 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
PubChem CID111713060
Molecular FormulaC24H37IN4O3
Molecular Weight556.49 g/mol
Exact Mass556.19
IUPAC Name2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1ccnc(Oc2ccc(OCC)cc2)c1)NCC.I
InChIInChI=1S/C24H36N4O3.HI/c1-4-7-19(13-15-29)17-27-24(25-5-2)28-18-20-12-14-26-23(16-20)31-22-10-8-21(9-11-22)30-6-3;/h8-12,14,16,19,29H,4-7,13,15,17-18H2,1-3H3,(H2,25,27,28);1H
InChIKeyNGPYCAASBFFQEZ-UHFFFAOYSA-N
XLogP4.74
TPSA88.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713385
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712700
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715780
1-butan-2-yl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110943221
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713424
1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964392
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111179128
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111712336
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111713100
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111715821
1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713223
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111712015

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (CID 111713060) is 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is CCCC(CCO)CN/C(=N/Cc1ccnc(Oc2ccc(OCC)cc2)c1)NCC.I.
What is the InChIKey of 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The InChIKey is NGPYCAASBFFQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3.HI/c1-4-7-19(13-15-29)17-27-24(25-5-2)28-18-20-12-14-26-23(16-20)31-22-10-8-21(9-11-22)30-6-3;/h8-12,14,16,19,29H,4-7,13,15,17-18H2,1-3H3,(H2,25,27,28);1H.
What are the key properties of 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide has a molecular weight of 556.49 g/mol, XLogP of 4.74, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111713060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).