2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide

C17H29IN4 — CID 111057597

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCCN1CCc2ccccc2C1.I
InChIInChI=1S/C17H28N4.HI/c1-3-21(4-2)17(18)19-11-7-12-20-13-10-15-8-5-6-9-16(15)14-20;/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,18,19);1H
InChIKeyFJINYQXBZGLTMC-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.71
Rot. Bonds6

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111057597) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111057597
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCCN1CCc2ccccc2C1.I
InChIInChI=1S/C17H28N4.HI/c1-3-21(4-2)17(18)19-11-7-12-20-13-10-15-8-5-6-9-16(15)14-20;/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,18,19);1H
InChIKeyFJINYQXBZGLTMC-UHFFFAOYSA-N
XLogP2.71
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide
CID 110914892
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
CID 111810791
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111057599
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine
CID 111057600
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylpropanamide
CID 144656215
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111055502
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111057638
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218
1,1-diethyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111059666

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide (CID 111057597) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CCCN1CCc2ccccc2C1.I.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is FJINYQXBZGLTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-3-21(4-2)17(18)19-11-7-12-20-13-10-15-8-5-6-9-16(15)14-20;/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,18,19);1H.
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111057597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).