1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C26H36N4O2 — CID 111394063

IUPAC1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC=CCc1cc(CN/C(=N/C)NCc2ccc(CN3CCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C26H36N4O2/c1-5-8-23-15-22(16-24(31-3)25(23)32-4)18-29-26(27-2)28-17-20-9-11-21(12-10-20)19-30-13-6-7-14-30/h5,9-12,15-16H,1,6-8,13-14,17-19H2,2-4H3,(H2,27,28,29)
InChIKeyQWZIAYWJDASNME-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.89
Rot. Bonds10

About 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111394063) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111394063
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC=CCc1cc(CN/C(=N/C)NCc2ccc(CN3CCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C26H36N4O2/c1-5-8-23-15-22(16-24(31-3)25(23)32-4)18-29-26(27-2)28-17-20-9-11-21(12-10-20)19-30-13-6-7-14-30/h5,9-12,15-16H,1,6-8,13-14,17-19H2,2-4H3,(H2,27,28,29)
InChIKeyQWZIAYWJDASNME-UHFFFAOYSA-N
XLogP3.89
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.89
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-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
CID 110953464
1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
CID 110986350
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111201807
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217482
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227752
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111093598
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259512
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894235
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606888
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969369
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60602273
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111556831

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111394063) is 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is C=CCc1cc(CN/C(=N/C)NCc2ccc(CN3CCCC3)cc2)cc(OC)c1OC.
What is the InChIKey of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is QWZIAYWJDASNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-5-8-23-15-22(16-24(31-3)25(23)32-4)18-29-26(27-2)28-17-20-9-11-21(12-10-20)19-30-13-6-7-14-30/h5,9-12,15-16H,1,6-8,13-14,17-19H2,2-4H3,(H2,27,28,29).
What are the key properties of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 436.60 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111394063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).