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

C18H30IN3O2 — CID 111125647

IUPAC2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
SMILESC=CCc1cc(C/N=C(\NCC)NC(C)C)cc(OC)c1OC.I
InChIInChI=1S/C18H29N3O2.HI/c1-7-9-15-10-14(11-16(22-5)17(15)23-6)12-20-18(19-8-2)21-13(3)4;/h7,10-11,13H,1,8-9,12H2,2-6H3,(H2,19,20,21);1H
InChIKeyAHKMMSOIROQWDW-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.51
Rot. Bonds8

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

2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125647) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125647
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
SMILESC=CCc1cc(C/N=C(\NCC)NC(C)C)cc(OC)c1OC.I
InChIInChI=1S/C18H29N3O2.HI/c1-7-9-15-10-14(11-16(22-5)17(15)23-6)12-20-18(19-8-2)21-13(3)4;/h7,10-11,13H,1,8-9,12H2,2-6H3,(H2,19,20,21);1H
InChIKeyAHKMMSOIROQWDW-UHFFFAOYSA-N
XLogP3.51
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.51
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

2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine
CID 110930320
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179656
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228476
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111531400
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147219
1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110949069
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine
CID 111124101
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 111001115
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110998997
(3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550560
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111780475
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930329

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide (CID 111125647) is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide is C=CCc1cc(C/N=C(\NCC)NC(C)C)cc(OC)c1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is AHKMMSOIROQWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-7-9-15-10-14(11-16(22-5)17(15)23-6)12-20-18(19-8-2)21-13(3)4;/h7,10-11,13H,1,8-9,12H2,2-6H3,(H2,19,20,21);1H.
What are the key properties of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).