1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C15H28IN5O — CID 111956442

IUPAC1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCC1)NCc1ccnn1C.I
InChIInChI=1S/C15H27N5O.HI/c1-16-15(18-12-13-8-10-19-20(13)2)17-9-5-11-21-14-6-3-4-7-14;/h8,10,14H,3-7,9,11-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyWIRQPVBGDHCCFS-UHFFFAOYSA-N
MW421.33 g/mol
LogP2.05
Rot. Bonds7

About 1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111956442) has the molecular formula C15H28IN5O and a molecular weight of 421.33 g/mol. Its IUPAC name is 1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111956442
Molecular FormulaC15H28IN5O
Molecular Weight421.33 g/mol
Exact Mass421.13
IUPAC Name1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCC1)NCc1ccnn1C.I
InChIInChI=1S/C15H27N5O.HI/c1-16-15(18-12-13-8-10-19-20(13)2)17-9-5-11-21-14-6-3-4-7-14;/h8,10,14H,3-7,9,11-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyWIRQPVBGDHCCFS-UHFFFAOYSA-N
XLogP2.05
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 52.05
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-(cyclopropylmethoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111392749
3-cyclohexyloxy-N-[(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 43663329
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111956222
1-(3-cyclopentyloxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849552
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648324
1-(2-cyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111604969
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525
1-(3-cyclohexyloxypropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519108
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954374
2-cyclopentyloxy-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 63001881
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416838
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956312

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111956442) is 1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOC1CCCC1)NCc1ccnn1C.I.
What is the InChIKey of 1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is WIRQPVBGDHCCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O.HI/c1-16-15(18-12-13-8-10-19-20(13)2)17-9-5-11-21-14-6-3-4-7-14;/h8,10,14H,3-7,9,11-12H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 421.33 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111956442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).