2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C19H30IN5O — CID 111905826

IUPAC2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCC(C)COCc1ccccc1.I
InChIInChI=1S/C19H29N5O.HI/c1-17(15-25-16-18-8-4-3-5-9-18)14-22-19(20-2)21-10-6-12-24-13-7-11-23-24;/h3-5,7-9,11,13,17H,6,10,12,14-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyGMKCUPAZJOZDJS-UHFFFAOYSA-N
MW471.39 g/mol
LogP2.91
Rot. Bonds10

About 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111905826) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111905826
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCC(C)COCc1ccccc1.I
InChIInChI=1S/C19H29N5O.HI/c1-17(15-25-16-18-8-4-3-5-9-18)14-22-19(20-2)21-10-6-12-24-13-7-11-23-24;/h3-5,7-9,11,13,17H,6,10,12,14-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyGMKCUPAZJOZDJS-UHFFFAOYSA-N
XLogP2.91
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.91
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-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904483
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 110973602
1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111945765
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178273
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111573522
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905088
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684171
1-benzyl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110954641
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111619240
2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906202
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
1-[2-(diethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904245

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111905826) is 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCC(C)COCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is GMKCUPAZJOZDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-17(15-25-16-18-8-4-3-5-9-18)14-22-19(20-2)21-10-6-12-24-13-7-11-23-24;/h3-5,7-9,11,13,17H,6,10,12,14-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111905826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).