1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C19H29IN6O — CID 111904706

IUPAC1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1ccc(OC2CCCC2)nc1.I
InChIInChI=1S/C19H28N6O.HI/c1-20-19(21-10-4-12-25-13-5-11-24-25)23-15-16-8-9-18(22-14-16)26-17-6-2-3-7-17;/h5,8-9,11,13-14,17H,2-4,6-7,10,12,15H2,1H3,(H2,20,21,23);1H
InChIKeyPHVIMOQXWGBWHQ-UHFFFAOYSA-N
MW484.39 g/mol
LogP2.97
Rot. Bonds8

About 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111904706) has the molecular formula C19H29IN6O and a molecular weight of 484.39 g/mol. Its IUPAC name is 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111904706
Molecular FormulaC19H29IN6O
Molecular Weight484.39 g/mol
Exact Mass484.14
IUPAC Name1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1ccc(OC2CCCC2)nc1.I
InChIInChI=1S/C19H28N6O.HI/c1-20-19(21-10-4-12-25-13-5-11-24-25)23-15-16-8-9-18(22-14-16)26-17-6-2-3-7-17;/h5,8-9,11,13-14,17H,2-4,6-7,10,12,15H2,1H3,(H2,20,21,23);1H
InChIKeyPHVIMOQXWGBWHQ-UHFFFAOYSA-N
XLogP2.97
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 52.97
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-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906347
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415686
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906616
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111904712
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280177
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628868
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015156
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354416
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906465
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399179
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644469

Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111904706) is 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCc1ccc(OC2CCCC2)nc1.I.
What is the InChIKey of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is PHVIMOQXWGBWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.HI/c1-20-19(21-10-4-12-25-13-5-11-24-25)23-15-16-8-9-18(22-14-16)26-17-6-2-3-7-17;/h5,8-9,11,13-14,17H,2-4,6-7,10,12,15H2,1H3,(H2,20,21,23);1H.
What are the key properties of 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 484.39 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111904706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).