2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine

C15H21ClN4 — CID 137159160

IUPAC2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCN1CCc2c(Cl)cccc2C1
InChIInChI=1S/C15H21ClN4/c1-2-7-18-15(17)19-8-10-20-9-6-13-12(11-20)4-3-5-14(13)16/h2-5H,1,6-11H2,(H3,17,18,19)
InChIKeyFSRMVEHSJUDKTN-UHFFFAOYSA-N
MW292.81 g/mol
LogP1.79
Rot. Bonds5

About 2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine

2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine (PubChem CID 137159160) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is 2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
PubChem CID137159160
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC Name2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCN1CCc2c(Cl)cccc2C1
InChIInChI=1S/C15H21ClN4/c1-2-7-18-15(17)19-8-10-20-9-6-13-12(11-20)4-3-5-14(13)16/h2-5H,1,6-11H2,(H3,17,18,19)
InChIKeyFSRMVEHSJUDKTN-UHFFFAOYSA-N
XLogP1.79
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 51.79
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'}

Analyze 2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine 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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
CID 137156939
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylethanamine
CID 110456896
cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066835
2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559336
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
5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine
CID 120900283
2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine
CID 136700156
2-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-1-prop-2-enylguanidine
CID 137136827
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine (CID 137159160) is 2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/CCN1CCc2c(Cl)cccc2C1.
What is the InChIKey of 2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine?
The InChIKey is FSRMVEHSJUDKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4/c1-2-7-18-15(17)19-8-10-20-9-6-13-12(11-20)4-3-5-14(13)16/h2-5H,1,6-11H2,(H3,17,18,19).
What are the key properties of 2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine?
2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine has a molecular weight of 292.81 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine is sourced from PubChem (CID 137159160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).