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

C15H29IN6O — CID 111801215

IUPAC1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCc1nn(C)c(C)c1C/N=C(\N)NCCCN1CCOCC1.I
InChIInChI=1S/C15H28N6O.HI/c1-12-14(13(2)20(3)19-12)11-18-15(16)17-5-4-6-21-7-9-22-10-8-21;/h4-11H2,1-3H3,(H3,16,17,18);1H
InChIKeyFQRXWQVPTQVQIF-UHFFFAOYSA-N
MW436.34 g/mol
LogP0.78
Rot. Bonds6

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

1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111801215) has the molecular formula C15H29IN6O and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111801215
Molecular FormulaC15H29IN6O
Molecular Weight436.34 g/mol
Exact Mass436.14
IUPAC Name1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCc1nn(C)c(C)c1C/N=C(\N)NCCCN1CCOCC1.I
InChIInChI=1S/C15H28N6O.HI/c1-12-14(13(2)20(3)19-12)11-18-15(16)17-5-4-6-21-7-9-22-10-8-21;/h4-11H2,1-3H3,(H3,16,17,18);1H
InChIKeyFQRXWQVPTQVQIF-UHFFFAOYSA-N
XLogP0.78
TPSA80.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111083643
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953276
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952867
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111817363
2-[(5-methylthiophen-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111046021
1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111070163
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111037730
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952253
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111806660
1-(4-morpholin-4-ylbutyl)-2-propylguanidine;hydroiodide
CID 111059844
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111801215) is 1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is Cc1nn(C)c(C)c1C/N=C(\N)NCCCN1CCOCC1.I.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is FQRXWQVPTQVQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O.HI/c1-12-14(13(2)20(3)19-12)11-18-15(16)17-5-4-6-21-7-9-22-10-8-21;/h4-11H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 436.34 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111801215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).