2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine

C22H29N3O3 — CID 110930328

IUPAC2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESC=CCc1cc(C/N=C(\N)NCCc2ccc(OC)cc2)cc(OC)c1OC
InChIInChI=1S/C22H29N3O3/c1-5-6-18-13-17(14-20(27-3)21(18)28-4)15-25-22(23)24-12-11-16-7-9-19(26-2)10-8-16/h5,7-10,13-14H,1,6,11-12,15H2,2-4H3,(H3,23,24,25)
InChIKeyGKCXXCYMQYHDTC-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.09
Rot. Bonds10

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

2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 110930328) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID110930328
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESC=CCc1cc(C/N=C(\N)NCCc2ccc(OC)cc2)cc(OC)c1OC
InChIInChI=1S/C22H29N3O3/c1-5-6-18-13-17(14-20(27-3)21(18)28-4)15-25-22(23)24-12-11-16-7-9-19(26-2)10-8-16/h5,7-10,13-14H,1,6,11-12,15H2,2-4H3,(H3,23,24,25)
InChIKeyGKCXXCYMQYHDTC-UHFFFAOYSA-N
XLogP3.09
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.09
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111093548
3,4-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-5-prop-2-enylbenzamide
CID 31850269
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930329
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975475
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine
CID 110930320
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228476
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806327
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
CID 111067916
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-prop-2-enylsulfanylethyl)guanidine
CID 111089530

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine (CID 110930328) is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine is C=CCc1cc(C/N=C(\N)NCCc2ccc(OC)cc2)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is GKCXXCYMQYHDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-6-18-13-17(14-20(27-3)21(18)28-4)15-25-22(23)24-12-11-16-7-9-19(26-2)10-8-16/h5,7-10,13-14H,1,6,11-12,15H2,2-4H3,(H3,23,24,25).
What are the key properties of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine?
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 383.49 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 110930328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).