1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine

C25H32N4O3 — CID 111831617

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCC(=O)N1CCc2ccccc2C1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H32N4O3/c1-2-26-25(28-14-11-19-9-10-22-23(16-19)32-18-31-22)27-13-5-8-24(30)29-15-12-20-6-3-4-7-21(20)17-29/h3-4,6-7,9-10,16H,2,5,8,11-15,17-18H2,1H3,(H2,26,27,28)
InChIKeySSWMEFADOXACGX-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.88
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine (PubChem CID 111831617) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine
PubChem CID111831617
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCC(=O)N1CCc2ccccc2C1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H32N4O3/c1-2-26-25(28-14-11-19-9-10-22-23(16-19)32-18-31-22)27-13-5-8-24(30)29-15-12-20-6-3-4-7-21(20)17-29/h3-4,6-7,9-10,16H,2,5,8,11-15,17-18H2,1H3,(H2,26,27,28)
InChIKeySSWMEFADOXACGX-UHFFFAOYSA-N
XLogP2.88
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111827994
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111828401
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111825929
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111826703
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921116
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111559073
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111558994
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111379413
1-[2-(cyclohexen-1-yl)ethyl]-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine;hydroiodide
CID 111559121
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171242

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine (CID 111831617) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine is CCN/C(=N\CCCC(=O)N1CCc2ccccc2C1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine?
The InChIKey is SSWMEFADOXACGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-2-26-25(28-14-11-19-9-10-22-23(16-19)32-18-31-22)27-13-5-8-24(30)29-15-12-20-6-3-4-7-21(20)17-29/h3-4,6-7,9-10,16H,2,5,8,11-15,17-18H2,1H3,(H2,26,27,28).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine has a molecular weight of 436.56 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine is sourced from PubChem (CID 111831617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).