2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine

C19H32N4 — CID 111057600

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/CCCN1CCc2ccccc2C1
InChIInChI=1S/C19H32N4/c1-2-3-4-7-12-21-19(20)22-13-8-14-23-15-11-17-9-5-6-10-18(17)16-23/h5-6,9-10H,2-4,7-8,11-16H2,1H3,(H3,20,21,22)
InChIKeyPXGCQTYPFYYLKN-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.92
Rot. Bonds9

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

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine (PubChem CID 111057600) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine
PubChem CID111057600
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/CCCN1CCc2ccccc2C1
InChIInChI=1S/C19H32N4/c1-2-3-4-7-12-21-19(20)22-13-8-14-23-15-11-17-9-5-6-10-18(17)16-23/h5-6,9-10H,2-4,7-8,11-16H2,1H3,(H3,20,21,22)
InChIKeyPXGCQTYPFYYLKN-UHFFFAOYSA-N
XLogP2.92
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
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'}

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Related Compounds

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)-2-oxoethyl]-1-octylguanidine
CID 111098129
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentan-1-amine
CID 62573872
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-prop-2-enylguanidine
CID 137156939
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
CID 111811089
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111057632
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,1-diethylguanidine;hydroiodide
CID 111057597

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine (CID 111057600) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine is CCCCCCN/C(N)=N/CCCN1CCc2ccccc2C1.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine?
The InChIKey is PXGCQTYPFYYLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-2-3-4-7-12-21-19(20)22-13-8-14-23-15-11-17-9-5-6-10-18(17)16-23/h5-6,9-10H,2-4,7-8,11-16H2,1H3,(H3,20,21,22).
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine has a molecular weight of 316.49 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 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-hexylguanidine is sourced from PubChem (CID 111057600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).