1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

C20H34N4O — CID 111262449

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN1CCCC1CN/C(=N\C)NCCCOC(C)c1ccccc1
InChIInChI=1S/C20H34N4O/c1-4-24-14-8-12-19(24)16-23-20(21-3)22-13-9-15-25-17(2)18-10-6-5-7-11-18/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3,(H2,21,22,23)
InChIKeyMLLBPJGEUFUDQG-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.80
Rot. Bonds9

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111262449) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111262449
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN1CCCC1CN/C(=N\C)NCCCOC(C)c1ccccc1
InChIInChI=1S/C20H34N4O/c1-4-24-14-8-12-19(24)16-23-20(21-3)22-13-9-15-25-17(2)18-10-6-5-7-11-18/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3,(H2,21,22,23)
InChIKeyMLLBPJGEUFUDQG-UHFFFAOYSA-N
XLogP2.80
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111262448
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402864
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246687
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111262170
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111403896
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111261454
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111403820
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111967319
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111403676
1-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403430
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111260529

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111262449) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is CCN1CCCC1CN/C(=N\C)NCCCOC(C)c1ccccc1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is MLLBPJGEUFUDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-4-24-14-8-12-19(24)16-23-20(21-3)22-13-9-15-25-17(2)18-10-6-5-7-11-18/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111262449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).