1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide

C18H31IN4 — CID 110919848

IUPAC1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC(CC)N1CCc2ccccc2C1.I
InChIInChI=1S/C18H30N4.HI/c1-4-14(3)21-18(19)20-12-17(5-2)22-11-10-15-8-6-7-9-16(15)13-22;/h6-9,14,17H,4-5,10-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyUERQTCQNJISLHY-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.14
Rot. Bonds6

About 1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide

1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide (PubChem CID 110919848) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide
PubChem CID110919848
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC(CC)N1CCc2ccccc2C1.I
InChIInChI=1S/C18H30N4.HI/c1-4-14(3)21-18(19)20-12-17(5-2)22-11-10-15-8-6-7-9-16(15)13-22;/h6-9,14,17H,4-5,10-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyUERQTCQNJISLHY-UHFFFAOYSA-N
XLogP3.14
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.14
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': 'iodine', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide 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)butyl]-1-(2-methoxyphenyl)guanidine
CID 111056121
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiomorpholine-4-carboximidamide
CID 111056157
1-cyclopropyl-2-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-methylguanidine
CID 99853931
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110926321
1-tert-butyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]guanidine
CID 111067324
1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111117792
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895761
1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine
CID 111117793
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111067307
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
CID 111067320
ethyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111155336
3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine
CID 86055539

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide (CID 110919848) is 1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/CC(CC)N1CCc2ccccc2C1.I.
What is the InChIKey of 1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is UERQTCQNJISLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-4-14(3)21-18(19)20-12-17(5-2)22-11-10-15-8-6-7-9-16(15)13-22;/h6-9,14,17H,4-5,10-13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide?
1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110919848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).