1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C18H26IN5O — CID 111950120

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cn1cccn1)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C18H25N5O.HI/c1-14(13-23-9-5-8-22-23)11-20-18(19-2)21-12-16-10-15-6-3-4-7-17(15)24-16;/h3-9,14,16H,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyQIUXVGRHVLGXKF-UHFFFAOYSA-N
MW455.34 g/mol
LogP2.31
Rot. Bonds6

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111950120) has the molecular formula C18H26IN5O and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111950120
Molecular FormulaC18H26IN5O
Molecular Weight455.34 g/mol
Exact Mass455.12
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cn1cccn1)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C18H25N5O.HI/c1-14(13-23-9-5-8-22-23)11-20-18(19-2)21-12-16-10-15-6-3-4-7-17(15)24-16;/h3-9,14,16H,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyQIUXVGRHVLGXKF-UHFFFAOYSA-N
XLogP2.31
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 52.31
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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111949358
1-[2-(diethylamino)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111948921
1-benzyl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110954641
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111950092
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863934
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111950250
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855877
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948627
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111949836

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111950120) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)Cn1cccn1)NCC1Cc2ccccc2O1.I.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is QIUXVGRHVLGXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.HI/c1-14(13-23-9-5-8-22-23)11-20-18(19-2)21-12-16-10-15-6-3-4-7-17(15)24-16;/h3-9,14,16H,10-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111950120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).