1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C19H28IN5O — CID 111555286

IUPAC1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCCn1cccn1.I
InChIInChI=1S/C19H27N5O.HI/c1-3-15-25-18-10-6-5-9-17(18)16-22-19(20-4-2)21-11-7-13-24-14-8-12-23-24;/h3,5-6,8-10,12,14H,1,4,7,11,13,15-16H2,2H3,(H2,20,21,22);1H
InChIKeyOABWBPMKEPIRCJ-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.21
Rot. Bonds10

About 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111555286) has the molecular formula C19H28IN5O and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111555286
Molecular FormulaC19H28IN5O
Molecular Weight469.37 g/mol
Exact Mass469.13
IUPAC Name1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCCn1cccn1.I
InChIInChI=1S/C19H27N5O.HI/c1-3-15-25-18-10-6-5-9-17(18)16-22-19(20-4-2)21-11-7-13-24-14-8-12-23-24;/h3,5-6,8-10,12,14H,1,4,7,11,13,15-16H2,2H3,(H2,20,21,22);1H
InChIKeyOABWBPMKEPIRCJ-UHFFFAOYSA-N
XLogP3.21
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111881350
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983062
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905918
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555337
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556981
methyl 7-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111556753
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111556379
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111882078

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111555286) is 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCCCn1cccn1.I.
What is the InChIKey of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is OABWBPMKEPIRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.HI/c1-3-15-25-18-10-6-5-9-17(18)16-22-19(20-4-2)21-11-7-13-24-14-8-12-23-24;/h3,5-6,8-10,12,14H,1,4,7,11,13,15-16H2,2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111555286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).