1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C19H36IN5O — CID 111397549

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC1CCCCC1)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C19H35N5O.HI/c1-15-18(16(2)24(4)23-15)11-13-22-19(20-3)21-12-8-14-25-17-9-6-5-7-10-17;/h17H,5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyHJQPLYSDPZOMDM-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.10
Rot. Bonds8

About 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111397549) has the molecular formula C19H36IN5O and a molecular weight of 477.44 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111397549
Molecular FormulaC19H36IN5O
Molecular Weight477.44 g/mol
Exact Mass477.20
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC1CCCCC1)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C19H35N5O.HI/c1-15-18(16(2)24(4)23-15)11-13-22-19(20-3)21-12-8-14-25-17-9-6-5-7-10-17;/h17H,5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyHJQPLYSDPZOMDM-UHFFFAOYSA-N
XLogP3.10
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.10
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-(3-cyclohexyloxypropyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111768401
1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111160908
2-methyl-1-(3-phenoxypropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111418082
1-(3-cyclohexyloxypropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519108
1-(3-cyclohexyloxypropyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280601
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111606858
1-(3-cyclohexyloxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111519102
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786829
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417031
2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111137185
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111397549) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCCOC1CCCCC1)NCCc1c(C)nn(C)c1C.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is HJQPLYSDPZOMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O.HI/c1-15-18(16(2)24(4)23-15)11-13-22-19(20-3)21-12-8-14-25-17-9-6-5-7-10-17;/h17H,5-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 477.44 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111397549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).