2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C17H26IN5O — CID 111277800

IUPAC2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCCc1cnn(C)c1.I
InChIInChI=1S/C17H25N5O.HI/c1-14-4-6-16(7-5-14)23-11-10-20-17(18-2)19-9-8-15-12-21-22(3)13-15;/h4-7,12-13H,8-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyWZJQNTOJYMRGOG-UHFFFAOYSA-N
MW443.33 g/mol
LogP2.13
Rot. Bonds7

About 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111277800) has the molecular formula C17H26IN5O and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111277800
Molecular FormulaC17H26IN5O
Molecular Weight443.33 g/mol
Exact Mass443.12
IUPAC Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCCc1cnn(C)c1.I
InChIInChI=1S/C17H25N5O.HI/c1-14-4-6-16(7-5-14)23-11-10-20-17(18-2)19-9-8-15-12-21-22(3)13-15;/h4-7,12-13H,8-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyWZJQNTOJYMRGOG-UHFFFAOYSA-N
XLogP2.13
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 52.13
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

1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111410401
1-(3-methoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110975668
1-(3-butoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111240824
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111277541
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135104
2-(4-methylphenoxy)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 47045575
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111693992
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111401466
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111410599
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111277497
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277463
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111277800) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccc(C)cc1)NCCc1cnn(C)c1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is WZJQNTOJYMRGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.HI/c1-14-4-6-16(7-5-14)23-11-10-20-17(18-2)19-9-8-15-12-21-22(3)13-15;/h4-7,12-13H,8-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111277800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).