1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine

C26H36N4O2 — CID 110986350

IUPAC1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
SMILESC=CCc1cc(CN/C(=N\C)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H36N4O2/c1-5-9-22-16-21(17-24(31-3)25(22)32-4)18-28-26(27-2)29-23-12-14-30(15-13-23)19-20-10-7-6-8-11-20/h5-8,10-11,16-17,23H,1,9,12-15,18-19H2,2-4H3,(H2,27,28,29)
InChIKeyXZYKGLDKNZJPTQ-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.76
Rot. Bonds9

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

1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine (PubChem CID 110986350) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
PubChem CID110986350
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
SMILESC=CCc1cc(CN/C(=N\C)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H36N4O2/c1-5-9-22-16-21(17-24(31-3)25(22)32-4)18-28-26(27-2)29-23-12-14-30(15-13-23)19-20-10-7-6-8-11-20/h5-8,10-11,16-17,23H,1,9,12-15,18-19H2,2-4H3,(H2,27,28,29)
InChIKeyXZYKGLDKNZJPTQ-UHFFFAOYSA-N
XLogP3.76
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.76
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-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910244
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394063
1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
CID 110953464
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109457329
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217482
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969369
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-propylguanidine;hydroiodide
CID 111227752

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine (CID 110986350) is 1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine is C=CCc1cc(CN/C(=N\C)NC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine?
The InChIKey is XZYKGLDKNZJPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-5-9-22-16-21(17-24(31-3)25(22)32-4)18-28-26(27-2)29-23-12-14-30(15-13-23)19-20-10-7-6-8-11-20/h5-8,10-11,16-17,23H,1,9,12-15,18-19H2,2-4H3,(H2,27,28,29).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine has a molecular weight of 436.60 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 110986350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).