2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine

C19H32N4 — CID 110927619

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine
SMILESCCNC(=NCC(C(C)C)N1CCc2ccccc2C1)NCC
InChIInChI=1S/C19H32N4/c1-5-20-19(21-6-2)22-13-18(15(3)4)23-12-11-16-9-7-8-10-17(16)14-23/h7-10,15,18H,5-6,11-14H2,1-4H3,(H2,20,21,22)
InChIKeyHYWDORNTFVBRSN-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.64
Rot. Bonds6

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine (PubChem CID 110927619) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine
PubChem CID110927619
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine
SMILESCCNC(=NCC(C(C)C)N1CCc2ccccc2C1)NCC
InChIInChI=1S/C19H32N4/c1-5-20-19(21-6-2)22-13-18(15(3)4)23-12-11-16-9-7-8-10-17(16)14-23/h7-10,15,18H,5-6,11-14H2,1-4H3,(H2,20,21,22)
InChIKeyHYWDORNTFVBRSN-UHFFFAOYSA-N
XLogP2.64
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.64
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'}

Analyze 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine 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)-3-methylbutyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142855
4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962830
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968769
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894922
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317007
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222579
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626977
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895761
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651147
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971961
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111355527
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406025

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine (CID 110927619) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine is CCNC(=NCC(C(C)C)N1CCc2ccccc2C1)NCC.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine?
The InChIKey is HYWDORNTFVBRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-5-20-19(21-6-2)22-13-18(15(3)4)23-12-11-16-9-7-8-10-17(16)14-23/h7-10,15,18H,5-6,11-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine has a molecular weight of 316.49 g/mol, XLogP of 2.64, 6 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)-3-methylbutyl]-1,3-diethylguanidine is sourced from PubChem (CID 110927619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).