2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine

C21H36N4O — CID 111583708

IUPAC2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CCCN1Cc1ccccc1)NCCCCOCC
InChIInChI=1S/C21H36N4O/c1-3-22-21(23-14-8-9-16-26-4-2)24-17-20-13-10-15-25(20)18-19-11-6-5-7-12-19/h5-7,11-12,20H,3-4,8-10,13-18H2,1-2H3,(H2,22,23,24)
InChIKeyYIRPRUWFZCXKDS-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.02
Rot. Bonds11

About 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine

2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine (PubChem CID 111583708) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
PubChem CID111583708
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CCCN1Cc1ccccc1)NCCCCOCC
InChIInChI=1S/C21H36N4O/c1-3-22-21(23-14-8-9-16-26-4-2)24-17-20-13-10-15-25(20)18-19-11-6-5-7-12-19/h5-7,11-12,20H,3-4,8-10,13-18H2,1-2H3,(H2,22,23,24)
InChIKeyYIRPRUWFZCXKDS-UHFFFAOYSA-N
XLogP3.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.02
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

2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111985241
methyl 5-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111583883
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986358
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111583369
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111583771
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
CID 111583996
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111583037
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146685
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111583719
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111583489
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111583522

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The IUPAC name of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine (CID 111583708) is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine.
What is the SMILES notation for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The canonical SMILES for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine is CCN/C(=N\CC1CCCN1Cc1ccccc1)NCCCCOCC.
What is the InChIKey of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The InChIKey is YIRPRUWFZCXKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-3-22-21(23-14-8-9-16-26-4-2)24-17-20-13-10-15-25(20)18-19-11-6-5-7-12-19/h5-7,11-12,20H,3-4,8-10,13-18H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine has a molecular weight of 360.55 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111583708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).