1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

C19H27IN4O2 — CID 111051125

IUPAC1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccnc(Oc2ccc(OCC)cc2)c1.I
InChIInChI=1S/C19H26N4O2.HI/c1-3-5-11-22-19(20)23-14-15-10-12-21-18(13-15)25-17-8-6-16(7-9-17)24-4-2;/h6-10,12-13H,3-5,11,14H2,1-2H3,(H3,20,22,23);1H
InChIKeyCASZZYMTRPAJKW-UHFFFAOYSA-N
MW470.36 g/mol
LogP4.09
Rot. Bonds9

About 1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111051125) has the molecular formula C19H27IN4O2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111051125
Molecular FormulaC19H27IN4O2
Molecular Weight470.36 g/mol
Exact Mass470.12
IUPAC Name1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccnc(Oc2ccc(OCC)cc2)c1.I
InChIInChI=1S/C19H26N4O2.HI/c1-3-5-11-22-19(20)23-14-15-10-12-21-18(13-15)25-17-8-6-16(7-9-17)24-4-2;/h6-10,12-13H,3-5,11,14H2,1-2H3,(H3,20,22,23);1H
InChIKeyCASZZYMTRPAJKW-UHFFFAOYSA-N
XLogP4.09
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-propylguanidine
CID 111051132
1-butyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041567
1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111051153
1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine
CID 111051154
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110914204
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111051115
1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964392
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-hexylguanidine
CID 111049940
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111091747
1-butan-2-yl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110943221
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111091745
2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111051125) is 1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is CCCCN/C(N)=N/Cc1ccnc(Oc2ccc(OCC)cc2)c1.I.
What is the InChIKey of 1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is CASZZYMTRPAJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.HI/c1-3-5-11-22-19(20)23-14-15-10-12-21-18(13-15)25-17-8-6-16(7-9-17)24-4-2;/h6-10,12-13H,3-5,11,14H2,1-2H3,(H3,20,22,23);1H.
What are the key properties of 1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 470.36 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111051125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).