1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide

C17H28IN3O2 — CID 111227752

IUPAC1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESC=CCc1cc(CN/C(=N/C)NCCC)cc(OC)c1OC.I
InChIInChI=1S/C17H27N3O2.HI/c1-6-8-14-10-13(11-15(21-4)16(14)22-5)12-20-17(18-3)19-9-7-2;/h6,10-11H,1,7-9,12H2,2-5H3,(H2,18,19,20);1H
InChIKeyVPPXFRPCYRKNFB-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.13
Rot. Bonds8

About 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide

1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111227752) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111227752
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Name1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESC=CCc1cc(CN/C(=N/C)NCCC)cc(OC)c1OC.I
InChIInChI=1S/C17H27N3O2.HI/c1-6-8-14-10-13(11-15(21-4)16(14)22-5)12-20-17(18-3)19-9-7-2;/h6,10-11H,1,7-9,12H2,2-5H3,(H2,18,19,20);1H
InChIKeyVPPXFRPCYRKNFB-UHFFFAOYSA-N
XLogP3.13
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.13
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-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894235
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
CID 110953464
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217482
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606888
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111093598
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259512
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111531750
N-tert-butyl-2-[[N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384378
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969369
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394063

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide (CID 111227752) is 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide is C=CCc1cc(CN/C(=N/C)NCCC)cc(OC)c1OC.I.
What is the InChIKey of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is VPPXFRPCYRKNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-6-8-14-10-13(11-15(21-4)16(14)22-5)12-20-17(18-3)19-9-7-2;/h6,10-11H,1,7-9,12H2,2-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide?
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111227752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).