1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine

C23H39N5O2 — CID 111315446

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H39N5O2/c1-4-24-22(26-18-23(2,3)28-11-13-30-14-12-28)25-15-21(29)17-27-10-9-19-7-5-6-8-20(19)16-27/h5-8,21,29H,4,9-18H2,1-3H3,(H2,24,25,26)
InChIKeyXYNUTJRRZRBIFA-UHFFFAOYSA-N
MW417.60 g/mol
LogP1.07
Rot. Bonds8

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111315446) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111315446
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H39N5O2/c1-4-24-22(26-18-23(2,3)28-11-13-30-14-12-28)25-15-21(29)17-27-10-9-19-7-5-6-8-20(19)16-27/h5-8,21,29H,4,9-18H2,1-3H3,(H2,24,25,26)
InChIKeyXYNUTJRRZRBIFA-UHFFFAOYSA-N
XLogP1.07
TPSA72.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 110952560
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111830273
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111990945
1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314081
1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315726
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111665690
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712274
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111986684
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313405
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284840
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111312707
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137569

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111315446) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)N1CCOCC1)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is XYNUTJRRZRBIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-4-24-22(26-18-23(2,3)28-11-13-30-14-12-28)25-15-21(29)17-27-10-9-19-7-5-6-8-20(19)16-27/h5-8,21,29H,4,9-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 417.60 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111315446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).