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

C24H39N5O2 — CID 111936191

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C24H39N5O2/c1-4-25-24(26-16-22(15-19(2)3)28-11-13-31-14-12-28)27-17-23(30)29-10-9-20-7-5-6-8-21(20)18-29/h5-8,19,22H,4,9-18H2,1-3H3,(H2,25,26,27)
InChIKeyXWTJVILGZASLNK-UHFFFAOYSA-N
MW429.61 g/mol
LogP1.87
Rot. Bonds8

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (PubChem CID 111936191) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
PubChem CID111936191
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C24H39N5O2/c1-4-25-24(26-16-22(15-19(2)3)28-11-13-31-14-12-28)27-17-23(30)29-10-9-20-7-5-6-8-21(20)18-29/h5-8,19,22H,4,9-18H2,1-3H3,(H2,25,26,27)
InChIKeyXWTJVILGZASLNK-UHFFFAOYSA-N
XLogP1.87
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936190
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180855
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313405
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704849
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928769
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111970959
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680009
2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111935050
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368586
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472467

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (CID 111936191) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCC(CC(C)C)N1CCOCC1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The InChIKey is XWTJVILGZASLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2/c1-4-25-24(26-16-22(15-19(2)3)28-11-13-31-14-12-28)27-17-23(30)29-10-9-20-7-5-6-8-21(20)18-29/h5-8,19,22H,4,9-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine has a molecular weight of 429.61 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is sourced from PubChem (CID 111936191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).