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

C24H38N4O2 — CID 111559054

IUPAC1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCCOC1CCCCC1
InChIInChI=1S/C24H38N4O2/c1-2-25-24(27-16-9-17-30-22-12-4-3-5-13-22)26-15-8-14-23(29)28-18-20-10-6-7-11-21(20)19-28/h6-7,10-11,22H,2-5,8-9,12-19H2,1H3,(H2,25,26,27)
InChIKeyDOOOAGJXFHJYTL-UHFFFAOYSA-N
MW414.59 g/mol
LogP3.60
Rot. Bonds10

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

1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine (PubChem CID 111559054) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine
PubChem CID111559054
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Name1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCCOC1CCCCC1
InChIInChI=1S/C24H38N4O2/c1-2-25-24(27-16-9-17-30-22-12-4-3-5-13-22)26-15-8-14-23(29)28-18-20-10-6-7-11-21(20)19-28/h6-7,10-11,22H,2-5,8-9,12-19H2,1H3,(H2,25,26,27)
InChIKeyDOOOAGJXFHJYTL-UHFFFAOYSA-N
XLogP3.60
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.60
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-(4-ethoxybutyl)-3-ethylguanidine
CID 111558765
1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine
CID 111559132
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
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111558829
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111558842
2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide
CID 111397160
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111558986
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-propan-2-ylguanidine
CID 111827369
1-[2-(cyclohexen-1-yl)ethyl]-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
CID 111559121

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine (CID 111559054) is 1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine is CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCCOC1CCCCC1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine?
The InChIKey is DOOOAGJXFHJYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-2-25-24(27-16-9-17-30-22-12-4-3-5-13-22)26-15-8-14-23(29)28-18-20-10-6-7-11-21(20)19-28/h6-7,10-11,22H,2-5,8-9,12-19H2,1H3,(H2,25,26,27).
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine?
1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine has a molecular weight of 414.59 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine is sourced from PubChem (CID 111559054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).