1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C18H28IN5O — CID 111275216

IUPAC1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCCn2cccn2)cc1.I
InChIInChI=1S/C18H27N5O.HI/c1-4-24-17-9-7-16(8-10-17)15-22(3)18(19-2)20-11-5-13-23-14-6-12-21-23;/h6-10,12,14H,4-5,11,13,15H2,1-3H3,(H,19,20);1H
InChIKeyZHPXDQXXRNMREG-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.00
Rot. Bonds8

About 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111275216) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111275216
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCCn2cccn2)cc1.I
InChIInChI=1S/C18H27N5O.HI/c1-4-24-17-9-7-16(8-10-17)15-22(3)18(19-2)20-11-5-13-23-14-6-12-21-23;/h6-10,12,14H,4-5,11,13,15H2,1-3H3,(H,19,20);1H
InChIKeyZHPXDQXXRNMREG-UHFFFAOYSA-N
XLogP3.00
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275200
1,2-dimethyl-3-(2-pyrazol-1-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299774
1-[(4-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 111275109
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111274781
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111275472
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111275452
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275473
3-(2-butoxyethyl)-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275065
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788
3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111274742
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111274762
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906267

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111275216) is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCOc1ccc(CN(C)/C(=N/C)NCCCn2cccn2)cc1.I.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is ZHPXDQXXRNMREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-4-24-17-9-7-16(8-10-17)15-22(3)18(19-2)20-11-5-13-23-14-6-12-21-23;/h6-10,12,14H,4-5,11,13,15H2,1-3H3,(H,19,20);1H.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111275216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).