2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine

C17H27N3O2 — CID 110930320

IUPAC2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine
SMILESC=CCc1cc(CN=C(NCC)NCC)cc(OC)c1OC
InChIInChI=1S/C17H27N3O2/c1-6-9-14-10-13(11-15(21-4)16(14)22-5)12-20-17(18-7-2)19-8-3/h6,10-11H,1,7-9,12H2,2-5H3,(H2,18,19,20)
InChIKeyHCRWYUBUUINFEK-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.51
Rot. Bonds8

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

2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine (PubChem CID 110930320) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine
PubChem CID110930320
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine
SMILESC=CCc1cc(CN=C(NCC)NCC)cc(OC)c1OC
InChIInChI=1S/C17H27N3O2/c1-6-9-14-10-13(11-15(21-4)16(14)22-5)12-20-17(18-7-2)19-8-3/h6,10-11H,1,7-9,12H2,2-5H3,(H2,18,19,20)
InChIKeyHCRWYUBUUINFEK-UHFFFAOYSA-N
XLogP2.51
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-methylpropyl)guanidine;hydroiodide
CID 111179656
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111125647
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
(3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550560
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111605617
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930329
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110930328
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377102

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine (CID 110930320) is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine is C=CCc1cc(CN=C(NCC)NCC)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine?
The InChIKey is HCRWYUBUUINFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-6-9-14-10-13(11-15(21-4)16(14)22-5)12-20-17(18-7-2)19-8-3/h6,10-11H,1,7-9,12H2,2-5H3,(H2,18,19,20).
What are the key properties of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine?
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine has a molecular weight of 305.42 g/mol, XLogP of 2.51, 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]-1,3-diethylguanidine is sourced from PubChem (CID 110930320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).