2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C22H36N4O — CID 109384366

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(CC)N1CCc2ccccc2C1)N(C)CC1CCOC1
InChIInChI=1S/C22H36N4O/c1-4-21(26-12-10-19-8-6-7-9-20(19)16-26)14-24-22(23-5-2)25(3)15-18-11-13-27-17-18/h6-9,18,21H,4-5,10-17H2,1-3H3,(H,23,24)
InChIKeyAZJQPMGYKVJZMB-UHFFFAOYSA-N
MW372.56 g/mol
LogP2.76
Rot. Bonds7

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109384366) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109384366
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(CC)N1CCc2ccccc2C1)N(C)CC1CCOC1
InChIInChI=1S/C22H36N4O/c1-4-21(26-12-10-19-8-6-7-9-20(19)16-26)14-24-22(23-5-2)25(3)15-18-11-13-27-17-18/h6-9,18,21H,4-5,10-17H2,1-3H3,(H,23,24)
InChIKeyAZJQPMGYKVJZMB-UHFFFAOYSA-N
XLogP2.76
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386929
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381946
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381945
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenoxybutyl)guanidine;hydroiodide
CID 109381807
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150
3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385010
3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384370
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 109383405
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385754
3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383594
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381930
2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385004

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109384366) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CC(CC)N1CCc2ccccc2C1)N(C)CC1CCOC1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is AZJQPMGYKVJZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-4-21(26-12-10-19-8-6-7-9-20(19)16-26)14-24-22(23-5-2)25(3)15-18-11-13-27-17-18/h6-9,18,21H,4-5,10-17H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 372.56 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109384366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).