3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C20H34N4O — CID 111273287

IUPAC3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(C/N=C(\NCC)N(C)CCOc2ccccc2)C1
InChIInChI=1S/C20H34N4O/c1-4-12-24-13-11-18(17-24)16-22-20(21-5-2)23(3)14-15-25-19-9-7-6-8-10-19/h6-10,18H,4-5,11-17H2,1-3H3,(H,21,22)
InChIKeyAPYOKAHCWJUYQS-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.69
Rot. Bonds9

About 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine

3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111273287) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111273287
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(C/N=C(\NCC)N(C)CCOc2ccccc2)C1
InChIInChI=1S/C20H34N4O/c1-4-12-24-13-11-18(17-24)16-22-20(21-5-2)23(3)14-15-25-19-9-7-6-8-10-19/h6-10,18H,4-5,11-17H2,1-3H3,(H,21,22)
InChIKeyAPYOKAHCWJUYQS-UHFFFAOYSA-N
XLogP2.69
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
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-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-methylguanidine
CID 111308288
2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274022
3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109497966
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111285214
1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111006774
N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426627
1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111158271
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109483847
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274485
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111274509
1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111160430

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111273287) is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCN1CCC(C/N=C(\NCC)N(C)CCOc2ccccc2)C1.
What is the InChIKey of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is APYOKAHCWJUYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-4-12-24-13-11-18(17-24)16-22-20(21-5-2)23(3)14-15-25-19-9-7-6-8-10-19/h6-10,18H,4-5,11-17H2,1-3H3,(H,21,22).
What are the key properties of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111273287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).