1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C15H24IN3O3 — CID 136523766

IUPAC1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC=CCN/C(N)=N/CCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C15H23N3O3.HI/c1-5-9-17-15(16)18-10-8-11-6-7-12(19-2)14(21-4)13(11)20-3;/h5-7H,1,8-10H2,2-4H3,(H3,16,17,18);1H
InChIKeyAJVIWOUXJFMRQK-UHFFFAOYSA-N
MW421.28 g/mol
LogP1.96
Rot. Bonds8

About 1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 136523766) has the molecular formula C15H24IN3O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is 1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID136523766
Molecular FormulaC15H24IN3O3
Molecular Weight421.28 g/mol
Exact Mass421.09
IUPAC Name1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC=CCN/C(N)=N/CCc1ccc(OC)c(OC)c1OC.I
InChIInChI=1S/C15H23N3O3.HI/c1-5-9-17-15(16)18-10-8-11-6-7-12(19-2)14(21-4)13(11)20-3;/h5-7H,1,8-10H2,2-4H3,(H3,16,17,18);1H
InChIKeyAJVIWOUXJFMRQK-UHFFFAOYSA-N
XLogP1.96
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111080336
2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111080340
1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110935047
1-cyclopropyl-1-methyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110030550
ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164552
1-(2-methylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051895
ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111080389
N-prop-2-enyl-N'-[(2,3,4-trimethoxyphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 75364742
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111080395
1-butyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051883
2,3,4-trimethoxy-N-prop-2-enylbenzamide
CID 7971428
2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine
CID 136683160

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 136523766) is 1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is C=CCN/C(N)=N/CCc1ccc(OC)c(OC)c1OC.I.
What is the InChIKey of 1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is AJVIWOUXJFMRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.HI/c1-5-9-17-15(16)18-10-8-11-6-7-12(19-2)14(21-4)13(11)20-3;/h5-7H,1,8-10H2,2-4H3,(H3,16,17,18);1H.
What are the key properties of 1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 421.28 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 136523766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).