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

C20H29IN4O — CID 111193143

IUPAC2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC(C)C)cc1)NCCc1ccccn1.I
InChIInChI=1S/C20H28N4O.HI/c1-16(2)25-19-9-7-17(8-10-19)11-14-23-20(21-3)24-15-12-18-6-4-5-13-22-18;/h4-10,13,16H,11-12,14-15H2,1-3H3,(H2,21,23,24);1H
InChIKeyWVOMFEHGILZWLB-UHFFFAOYSA-N
MW468.38 g/mol
LogP3.44
Rot. Bonds8

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

2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111193143) has the molecular formula C20H29IN4O and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111193143
Molecular FormulaC20H29IN4O
Molecular Weight468.38 g/mol
Exact Mass468.14
IUPAC Name2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC(C)C)cc1)NCCc1ccccn1.I
InChIInChI=1S/C20H28N4O.HI/c1-16(2)25-19-9-7-17(8-10-19)11-14-23-20(21-3)24-15-12-18-6-4-5-13-22-18;/h4-10,13,16H,11-12,14-15H2,1-3H3,(H2,21,23,24);1H
InChIKeyWVOMFEHGILZWLB-UHFFFAOYSA-N
XLogP3.44
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193974
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111497402
1-[2-(4-propan-2-yloxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111049786
2-[(4-propan-2-yloxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111045369
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111549212
2-methyl-1-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193805
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969434
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine
CID 111227199
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
1-(2-methoxyethyl)-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110939144
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762450
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111496099

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111193143) is 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccc(OC(C)C)cc1)NCCc1ccccn1.I.
What is the InChIKey of 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is WVOMFEHGILZWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.HI/c1-16(2)25-19-9-7-17(8-10-19)11-14-23-20(21-3)24-15-12-18-6-4-5-13-22-18;/h4-10,13,16H,11-12,14-15H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 3.44, 8 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-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111193143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).