2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C21H25IN4O — CID 111556605

IUPAC2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/Cc1ccc(C#N)cc1)NCC.I
InChIInChI=1S/C21H24N4O.HI/c1-3-13-26-20-8-6-5-7-19(20)16-25-21(23-4-2)24-15-18-11-9-17(14-22)10-12-18;/h3,5-12H,1,4,13,15-16H2,2H3,(H2,23,24,25);1H
InChIKeyRCCBALQLELWKLN-UHFFFAOYSA-N
MW476.36 g/mol
LogP4.00
Rot. Bonds8

About 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111556605) has the molecular formula C21H25IN4O and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111556605
Molecular FormulaC21H25IN4O
Molecular Weight476.36 g/mol
Exact Mass476.11
IUPAC Name2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/Cc1ccc(C#N)cc1)NCC.I
InChIInChI=1S/C21H24N4O.HI/c1-3-13-26-20-8-6-5-7-19(20)16-25-21(23-4-2)24-15-18-11-9-17(14-22)10-12-18;/h3,5-12H,1,4,13,15-16H2,2H3,(H2,23,24,25);1H
InChIKeyRCCBALQLELWKLN-UHFFFAOYSA-N
XLogP4.00
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.00
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

4-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111555832
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555593
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983186
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556795
N-[5-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111556363
1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111175003
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555603
2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111982709
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111556379
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135462
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556317
2-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881893

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111556605) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N/Cc1ccc(C#N)cc1)NCC.I.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RCCBALQLELWKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.HI/c1-3-13-26-20-8-6-5-7-19(20)16-25-21(23-4-2)24-15-18-11-9-17(14-22)10-12-18;/h3,5-12H,1,4,13,15-16H2,2H3,(H2,23,24,25);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111556605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).