1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

C24H34N4O — CID 111388968

IUPAC1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C24H34N4O/c1-4-25-24(26-14-12-21-16-19(2)10-11-23(21)29-3)27-17-20-13-15-28(18-20)22-8-6-5-7-9-22/h5-11,16,20H,4,12-15,17-18H2,1-3H3,(H2,25,26,27)
InChIKeyLHLXVTDAZUJZDL-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.63
Rot. Bonds8

About 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111388968) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111388968
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C24H34N4O/c1-4-25-24(26-14-12-21-16-19(2)10-11-23(21)29-3)27-17-20-13-15-28(18-20)22-8-6-5-7-9-22/h5-11,16,20H,4,12-15,17-18H2,1-3H3,(H2,25,26,27)
InChIKeyLHLXVTDAZUJZDL-UHFFFAOYSA-N
XLogP3.63
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111340741
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111388338
1-ethyl-3-(3-methoxypropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110975598
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111888599
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111766072
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111665311
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111396487
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111971577
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111767986
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111338846
1-butyl-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111151684
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111380956

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 111388968) is 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\CC1CCN(c2ccccc2)C1)NCCc1cc(C)ccc1OC.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is LHLXVTDAZUJZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O/c1-4-25-24(26-14-12-21-16-19(2)10-11-23(21)29-3)27-17-20-13-15-28(18-20)22-8-6-5-7-9-22/h5-11,16,20H,4,12-15,17-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 394.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111388968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).