1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine

C20H32N4O2 — CID 111944079

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C20H32N4O2/c1-3-26-15-7-5-13-22-20(21-2)23-16-17-9-11-18(12-10-17)24-14-6-4-8-19(24)25/h9-12H,3-8,13-16H2,1-2H3,(H2,21,22,23)
InChIKeyADWHLZHAYQNCRX-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.69
Rot. Bonds9

About 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine

1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111944079) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
PubChem CID111944079
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C20H32N4O2/c1-3-26-15-7-5-13-22-20(21-2)23-16-17-9-11-18(12-10-17)24-14-6-4-8-19(24)25/h9-12H,3-8,13-16H2,1-2H3,(H2,21,22,23)
InChIKeyADWHLZHAYQNCRX-UHFFFAOYSA-N
XLogP2.69
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.69
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-butyl-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111151603
methyl 5-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111414019
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412371
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111222025
1-(4-ethoxybutyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111944058
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111386763
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111413408
1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111967963
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412690
ethyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111412999

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine (CID 111944079) is 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine is CCOCCCCN/C(=N\C)NCc1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is ADWHLZHAYQNCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-3-26-15-7-5-13-22-20(21-2)23-16-17-9-11-18(12-10-17)24-14-6-4-8-19(24)25/h9-12H,3-8,13-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine?
1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 360.50 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111944079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).