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

C24H32N4O — CID 111599082

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine
SMILESCC(C)C(C/N=C(\N)NC1CCOc2ccccc21)N1CCc2ccccc2C1
InChIInChI=1S/C24H32N4O/c1-17(2)22(28-13-11-18-7-3-4-8-19(18)16-28)15-26-24(25)27-21-12-14-29-23-10-6-5-9-20(21)23/h3-10,17,21-22H,11-16H2,1-2H3,(H3,25,26,27)
InChIKeyAWMUJDXTKNRKLY-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.50
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine (PubChem CID 111599082) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine
PubChem CID111599082
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine
SMILESCC(C)C(C/N=C(\N)NC1CCOc2ccccc21)N1CCc2ccccc2C1
InChIInChI=1S/C24H32N4O/c1-17(2)22(28-13-11-18-7-3-4-8-19(18)16-28)15-26-24(25)27-21-12-14-29-23-10-6-5-9-20(21)23/h3-10,17,21-22H,11-16H2,1-2H3,(H3,25,26,27)
InChIKeyAWMUJDXTKNRKLY-UHFFFAOYSA-N
XLogP3.50
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine 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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111598615
(2R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 32718919
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111598659
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111599208
2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598079
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600095
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine
CID 111823053
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenoxy)propyl]guanidine
CID 111820274
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
CID 111599216

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine (CID 111599082) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine is CC(C)C(C/N=C(\N)NC1CCOc2ccccc21)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine?
The InChIKey is AWMUJDXTKNRKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c1-17(2)22(28-13-11-18-7-3-4-8-19(18)16-28)15-26-24(25)27-21-12-14-29-23-10-6-5-9-20(21)23/h3-10,17,21-22H,11-16H2,1-2H3,(H3,25,26,27).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine has a molecular weight of 392.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]guanidine is sourced from PubChem (CID 111599082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).