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

C17H29IN4O — CID 111055502

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCN1CCc2ccccc2C1.I
InChIInChI=1S/C17H28N4O.HI/c1-2-22-13-5-9-19-17(18)20-10-12-21-11-8-15-6-3-4-7-16(15)14-21;/h3-4,6-7H,2,5,8-14H2,1H3,(H3,18,19,20);1H
InChIKeyGNQDSFWXTRPOGU-UHFFFAOYSA-N
MW432.35 g/mol
LogP1.99
Rot. Bonds8

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111055502) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID111055502
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCN1CCc2ccccc2C1.I
InChIInChI=1S/C17H28N4O.HI/c1-2-22-13-5-9-19-17(18)20-10-12-21-11-8-15-6-3-4-7-16(15)14-21;/h3-4,6-7H,2,5,8-14H2,1H3,(H3,18,19,20);1H
InChIKeyGNQDSFWXTRPOGU-UHFFFAOYSA-N
XLogP1.99
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 51.99
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'}

Analyze 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111943965
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896338
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944343
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111055532
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
CID 137156939
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]guanidine;hydroiodide
CID 110914892
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide
CID 111057597
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111057638

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide (CID 111055502) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCC/N=C(\N)NCCN1CCc2ccccc2C1.I.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is GNQDSFWXTRPOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-2-22-13-5-9-19-17(18)20-10-12-21-11-8-15-6-3-4-7-16(15)14-21;/h3-4,6-7H,2,5,8-14H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111055502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).