1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C18H28IN5O — CID 111641471

IUPAC1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCCn1cccn1.I
InChIInChI=1S/C18H27N5O.HI/c1-15(16-5-7-17(24-3)8-6-16)9-11-20-18(19-2)21-12-14-23-13-4-10-22-23;/h4-8,10,13,15H,9,11-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyMZOXFFGJGMXEAV-UHFFFAOYSA-N
MW457.36 g/mol
LogP2.87
Rot. Bonds8

About 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111641471) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111641471
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCCn1cccn1.I
InChIInChI=1S/C18H27N5O.HI/c1-15(16-5-7-17(24-3)8-6-16)9-11-20-18(19-2)21-12-14-23-13-4-10-22-23;/h4-8,10,13,15H,9,11-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyMZOXFFGJGMXEAV-UHFFFAOYSA-N
XLogP2.87
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111641472
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111182835
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640550
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111640579
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111641141
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111641627
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640781
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111641609
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111640765
(1R)-1-(4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 81370767
1-[[2-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641366
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111640931

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111641471) is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is C/N=C(/NCCC(C)c1ccc(OC)cc1)NCCn1cccn1.I.
What is the InChIKey of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is MZOXFFGJGMXEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-15(16-5-7-17(24-3)8-6-16)9-11-20-18(19-2)21-12-14-23-13-4-10-22-23;/h4-8,10,13,15H,9,11-12,14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111641471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).