1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine

C25H36N4O3 — CID 109462526

IUPAC1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C25H36N4O3/c1-4-26-25(28-21-9-7-10-22(17-21)32-16-8-15-30-2)27-18-20-13-14-29(19-20)23-11-5-6-12-24(23)31-3/h5-7,9-12,17,20H,4,8,13-16,18-19H2,1-3H3,(H2,26,27,28)
InChIKeyGKWCLBFIODZKRV-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.01
Rot. Bonds11

About 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine

1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine (PubChem CID 109462526) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
PubChem CID109462526
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C25H36N4O3/c1-4-26-25(28-21-9-7-10-22(17-21)32-16-8-15-30-2)27-18-20-13-14-29(19-20)23-11-5-6-12-24(23)31-3/h5-7,9-12,17,20H,4,8,13-16,18-19H2,1-3H3,(H2,26,27,28)
InChIKeyGKWCLBFIODZKRV-UHFFFAOYSA-N
XLogP4.01
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460975
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462515
1-butyl-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111151684
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111222955
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109461576
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474899
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460638
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971815
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460936
3-[2-[[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632133
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529067

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine (CID 109462526) is 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine is CCN/C(=N\CC1CCN(c2ccccc2OC)C1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The InChIKey is GKWCLBFIODZKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-4-26-25(28-21-9-7-10-22(17-21)32-16-8-15-30-2)27-18-20-13-14-29(19-20)23-11-5-6-12-24(23)31-3/h5-7,9-12,17,20H,4,8,13-16,18-19H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine?
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine has a molecular weight of 440.59 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine is sourced from PubChem (CID 109462526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).