1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

C18H28N4O2 — CID 111366773

IUPAC1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCOc1cccc(C)c1
InChIInChI=1S/C18H28N4O2/c1-3-19-18(21-14-17(23)22-10-4-5-11-22)20-9-12-24-16-8-6-7-15(2)13-16/h6-8,13H,3-5,9-12,14H2,1-2H3,(H2,19,20,21)
InChIKeySLUHTWDZLWUNDU-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.55
Rot. Bonds7

About 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111366773) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111366773
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCOc1cccc(C)c1
InChIInChI=1S/C18H28N4O2/c1-3-19-18(21-14-17(23)22-10-4-5-11-22)20-9-12-24-16-8-6-7-15(2)13-16/h6-8,13H,3-5,9-12,14H2,1-2H3,(H2,19,20,21)
InChIKeySLUHTWDZLWUNDU-UHFFFAOYSA-N
XLogP1.55
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.55
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-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928725
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 111928678
N-tert-butyl-2-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]acetamide
CID 111366781
N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111928957
N-[2-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111366809
1-(2-ethoxyethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111895625
N,N-diethyl-3-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]propanamide
CID 111366859
1-[2-(2,6-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929139
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111649042
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110975280
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111357730
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 78899164

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111366773) is 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(=O)N1CCCC1)NCCOc1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is SLUHTWDZLWUNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-3-19-18(21-14-17(23)22-10-4-5-11-22)20-9-12-24-16-8-6-7-15(2)13-16/h6-8,13H,3-5,9-12,14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 332.45 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111366773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).