1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C19H25IN4O — CID 111556379

IUPAC1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1ccccn1.I
InChIInChI=1S/C19H24N4O.HI/c1-3-13-24-18-11-6-5-9-16(18)14-22-19(20-4-2)23-15-17-10-7-8-12-21-17;/h3,5-12H,1,4,13-15H2,2H3,(H2,20,22,23);1H
InChIKeyDAKPWVBHTFHBRW-UHFFFAOYSA-N
MW452.34 g/mol
LogP3.52
Rot. Bonds8

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

1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111556379) has the molecular formula C19H25IN4O and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111556379
Molecular FormulaC19H25IN4O
Molecular Weight452.34 g/mol
Exact Mass452.11
IUPAC Name1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1ccccn1.I
InChIInChI=1S/C19H24N4O.HI/c1-3-13-24-18-11-6-5-9-16(18)14-22-19(20-4-2)23-15-17-10-7-8-12-21-17;/h3,5-12H,1,4,13-15H2,2H3,(H2,20,22,23);1H
InChIKeyDAKPWVBHTFHBRW-UHFFFAOYSA-N
XLogP3.52
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555660
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968314
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110970961
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982593
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110971373
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191566
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111555286
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556404
1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555311
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982824
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111556379) is 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCc1ccccn1.I.
What is the InChIKey of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is DAKPWVBHTFHBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O.HI/c1-3-13-24-18-11-6-5-9-16(18)14-22-19(20-4-2)23-15-17-10-7-8-12-21-17;/h3,5-12H,1,4,13-15H2,2H3,(H2,20,22,23);1H.
What are the key properties of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 452.34 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111556379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).