1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine

C23H38N4O3 — CID 111785455

IUPAC1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCOCC1CCCO1
InChIInChI=1S/C23H38N4O3/c1-3-24-23(25-11-15-29-18-21-10-7-14-30-21)26-17-22(27-12-4-5-13-27)19-8-6-9-20(16-19)28-2/h6,8-9,16,21-22H,3-5,7,10-15,17-18H2,1-2H3,(H2,24,25,26)
InChIKeyXHOVTBVNASHTFO-UHFFFAOYSA-N
MW418.58 g/mol
LogP2.58
Rot. Bonds11

About 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine

1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine (PubChem CID 111785455) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
PubChem CID111785455
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCOCC1CCCO1
InChIInChI=1S/C23H38N4O3/c1-3-24-23(25-11-15-29-18-21-10-7-14-30-21)26-17-22(27-12-4-5-13-27)19-8-6-9-20(16-19)28-2/h6,8-9,16,21-22H,3-5,7,10-15,17-18H2,1-2H3,(H2,24,25,26)
InChIKeyXHOVTBVNASHTFO-UHFFFAOYSA-N
XLogP2.58
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.58
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-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409104
1,3-diethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110924791
1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407716
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012737
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187745
1-cyclopentyl-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110991711
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137954
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111346933
1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409904
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785446
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111346824
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111516552

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine (CID 111785455) is 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine is CCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCOCC1CCCO1.
What is the InChIKey of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The InChIKey is XHOVTBVNASHTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-3-24-23(25-11-15-29-18-21-10-7-14-30-21)26-17-22(27-12-4-5-13-27)19-8-6-9-20(16-19)28-2/h6,8-9,16,21-22H,3-5,7,10-15,17-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine has a molecular weight of 418.58 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine is sourced from PubChem (CID 111785455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).