1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

C22H29N3O3 — CID 111555935

IUPAC1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N\C)NCCc1cc(OC)ccc1OC
InChIInChI=1S/C22H29N3O3/c1-5-14-28-21-9-7-6-8-18(21)16-25-22(23-2)24-13-12-17-15-19(26-3)10-11-20(17)27-4/h5-11,15H,1,12-14,16H2,2-4H3,(H2,23,24,25)
InChIKeyYCRCNNNNQYVFIK-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.18
Rot. Bonds10

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111555935) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111555935
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N\C)NCCc1cc(OC)ccc1OC
InChIInChI=1S/C22H29N3O3/c1-5-14-28-21-9-7-6-8-18(21)16-25-22(23-2)24-13-12-17-15-19(26-3)10-11-20(17)27-4/h5-11,15H,1,12-14,16H2,2-4H3,(H2,23,24,25)
InChIKeyYCRCNNNNQYVFIK-UHFFFAOYSA-N
XLogP3.18
TPSA64.11 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 ≤ 53.18
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

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556864
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170415
1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981483
1-[3-(4-methoxyphenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217667
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111555172
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556206
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111340829

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111555935) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N\C)NCCc1cc(OC)ccc1OC.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is YCRCNNNNQYVFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-14-28-21-9-7-6-8-18(21)16-25-22(23-2)24-13-12-17-15-19(26-3)10-11-20(17)27-4/h5-11,15H,1,12-14,16H2,2-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 383.49 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111555935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).