1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

C17H28IN3O2 — CID 110979662

IUPAC1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1ccc(OCCC)c(OC)c1)NCC.I
InChIInChI=1S/C17H27N3O2.HI/c1-5-10-19-17(18-7-3)20-13-14-8-9-15(22-11-6-2)16(12-14)21-4;/h5,8-9,12H,1,6-7,10-11,13H2,2-4H3,(H2,18,19,20);1H
InChIKeyJOOLZYUGLSGVPN-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.34
Rot. Bonds9

About 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110979662) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110979662
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Name1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1ccc(OCCC)c(OC)c1)NCC.I
InChIInChI=1S/C17H27N3O2.HI/c1-5-10-19-17(18-7-3)20-13-14-8-9-15(22-11-6-2)16(12-14)21-4;/h5,8-9,12H,1,6-7,10-11,13H2,2-4H3,(H2,18,19,20);1H
InChIKeyJOOLZYUGLSGVPN-UHFFFAOYSA-N
XLogP3.34
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.34
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-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982132
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967573
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885684
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75419731
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956277
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111664566
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110979662) is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/Cc1ccc(OCCC)c(OC)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is JOOLZYUGLSGVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-5-10-19-17(18-7-3)20-13-14-8-9-15(22-11-6-2)16(12-14)21-4;/h5,8-9,12H,1,6-7,10-11,13H2,2-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110979662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).