2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine

C21H34N4O2 — CID 111558765

IUPAC2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCCCOCC
InChIInChI=1S/C21H34N4O2/c1-3-22-21(23-13-7-8-15-27-4-2)24-14-9-12-20(26)25-16-18-10-5-6-11-19(18)17-25/h5-6,10-11H,3-4,7-9,12-17H2,1-2H3,(H2,22,23,24)
InChIKeyRAFLVSWCCJLUQW-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.68
Rot. Bonds11

About 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine (PubChem CID 111558765) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine
PubChem CID111558765
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCCCOCC
InChIInChI=1S/C21H34N4O2/c1-3-22-21(23-13-7-8-15-27-4-2)24-14-9-12-20(26)25-16-18-10-5-6-11-19(18)17-25/h5-6,10-11H,3-4,7-9,12-17H2,1-2H3,(H2,22,23,24)
InChIKeyRAFLVSWCCJLUQW-UHFFFAOYSA-N
XLogP2.68
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.68
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-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111558906
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111558838
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-propylguanidine
CID 111558665
1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine
CID 111559054
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111943965
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111558829
tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111558810
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111558842
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111558986
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136920422
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111559062
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111825929

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine (CID 111558765) is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine.
What is the SMILES notation for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine is CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCCCOCC.
What is the InChIKey of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The InChIKey is RAFLVSWCCJLUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-3-22-21(23-13-7-8-15-27-4-2)24-14-9-12-20(26)25-16-18-10-5-6-11-19(18)17-25/h5-6,10-11H,3-4,7-9,12-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine has a molecular weight of 374.53 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111558765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).