2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine

C15H22N4 — CID 137156939

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCN1CCc2ccccc2C1
InChIInChI=1S/C15H22N4/c1-2-8-17-15(16)18-9-11-19-10-7-13-5-3-4-6-14(13)12-19/h2-6H,1,7-12H2,(H3,16,17,18)
InChIKeyRYQLABXQFCXURN-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.13
Rot. Bonds5

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine (PubChem CID 137156939) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
PubChem CID137156939
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCN1CCc2ccccc2C1
InChIInChI=1S/C15H22N4/c1-2-8-17-15(16)18-9-11-19-10-7-13-5-3-4-6-14(13)12-19/h2-6H,1,7-12H2,(H3,16,17,18)
InChIKeyRYQLABXQFCXURN-UHFFFAOYSA-N
XLogP1.13
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
CID 137159160
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-hexylguanidine
CID 111057600
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111057599
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111055502
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111055512
2-[2-(5,7,12,13-tetrahydrobenzo[d][2]benzazonin-6-yl)ethyl]guanidine
CID 4686823
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 111055482
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111055532
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980229
2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine
CID 136700156
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
CID 2864227

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine (CID 137156939) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/CCN1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine?
The InChIKey is RYQLABXQFCXURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-2-8-17-15(16)18-9-11-19-10-7-13-5-3-4-6-14(13)12-19/h2-6H,1,7-12H2,(H3,16,17,18).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine has a molecular weight of 258.37 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine is sourced from PubChem (CID 137156939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).