2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

C19H31IN4O2 — CID 111825929

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCC(=O)N1CCc2ccccc2C1)NCCOC.I
InChIInChI=1S/C19H30N4O2.HI/c1-3-20-19(22-12-14-25-2)21-11-6-9-18(24)23-13-10-16-7-4-5-8-17(16)15-23;/h4-5,7-8H,3,6,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyKUOSYFSZLPRGHX-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.17
Rot. Bonds8

About 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 111825929) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID111825929
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCC(=O)N1CCc2ccccc2C1)NCCOC.I
InChIInChI=1S/C19H30N4O2.HI/c1-3-20-19(22-12-14-25-2)21-11-6-9-18(24)23-13-10-16-7-4-5-8-17(16)15-23;/h4-5,7-8H,3,6,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyKUOSYFSZLPRGHX-UHFFFAOYSA-N
XLogP2.17
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.17
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111829192
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111827994
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111558906
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921116
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939681
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111828401
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-pentylguanidine;hydroiodide
CID 111558838
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111558842
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111558765
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111826703

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (CID 111825929) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCCC(=O)N1CCc2ccccc2C1)NCCOC.I.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is KUOSYFSZLPRGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-3-20-19(22-12-14-25-2)21-11-6-9-18(24)23-13-10-16-7-4-5-8-17(16)15-23;/h4-5,7-8H,3,6,9-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111825929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).