2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C19H27IN4O — CID 110968847

IUPAC2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C(C)C)cc1)NCc1ccccn1.I
InChIInChI=1S/C19H26N4O.HI/c1-15(2)16-7-9-18(10-8-16)24-13-12-22-19(20-3)23-14-17-6-4-5-11-21-17;/h4-11,15H,12-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyGGKYUFSKXNTBIJ-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.57
Rot. Bonds7

About 2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968847) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968847
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C(C)C)cc1)NCc1ccccn1.I
InChIInChI=1S/C19H26N4O.HI/c1-15(2)16-7-9-18(10-8-16)24-13-12-22-19(20-3)23-14-17-6-4-5-11-21-17;/h4-11,15H,12-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyGGKYUFSKXNTBIJ-UHFFFAOYSA-N
XLogP3.57
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969100
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790371
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971118
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111549212
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969434
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970160
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968299
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111691212
2-methyl-1-propyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111227954
2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110968232
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109402030

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968847) is 2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCOc1ccc(C(C)C)cc1)NCc1ccccn1.I.
What is the InChIKey of 2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is GGKYUFSKXNTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-15(2)16-7-9-18(10-8-16)24-13-12-22-19(20-3)23-14-17-6-4-5-11-21-17;/h4-11,15H,12-14H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).