2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C25H36N4O2 — CID 111394443

IUPAC2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C25H36N4O2/c1-4-26-25(28-18-22-12-13-23(31-5-2)24(16-22)30-3)27-17-20-8-10-21(11-9-20)19-29-14-6-7-15-29/h8-13,16H,4-7,14-15,17-19H2,1-3H3,(H2,26,27,28)
InChIKeyTZEBRJNGMKKXDL-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.94
Rot. Bonds10

About 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111394443) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111394443
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C25H36N4O2/c1-4-26-25(28-18-22-12-13-23(31-5-2)24(16-22)30-3)27-17-20-8-10-21(11-9-20)19-29-14-6-7-15-29/h8-13,16H,4-7,14-15,17-19H2,1-3H3,(H2,26,27,28)
InChIKeyTZEBRJNGMKKXDL-UHFFFAOYSA-N
XLogP3.94
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.94
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'}

Analyze 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111938889
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411540
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75419731
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000326

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111394443) is 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCC)c(OC)c1)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is TZEBRJNGMKKXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-4-26-25(28-18-22-12-13-23(31-5-2)24(16-22)30-3)27-17-20-8-10-21(11-9-20)19-29-14-6-7-15-29/h8-13,16H,4-7,14-15,17-19H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 424.59 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111394443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).