1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide

C17H27IN4O — CID 111117792

IUPAC1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CCCC(=O)N1Cc2ccccc2C1.I
InChIInChI=1S/C17H26N4O.HI/c1-3-13(2)20-17(18)19-10-6-9-16(22)21-11-14-7-4-5-8-15(14)12-21;/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H3,18,19,20);1H
InChIKeyGBCZSGCHTIGJBD-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.63
Rot. Bonds6

About 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide

1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide (PubChem CID 111117792) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide
PubChem CID111117792
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CCCC(=O)N1Cc2ccccc2C1.I
InChIInChI=1S/C17H26N4O.HI/c1-3-13(2)20-17(18)19-10-6-9-16(22)21-11-14-7-4-5-8-15(14)12-21;/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H3,18,19,20);1H
InChIKeyGBCZSGCHTIGJBD-UHFFFAOYSA-N
XLogP2.63
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.63
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]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

1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine
CID 111117793
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethylphenyl)guanidine
CID 111810746
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1,1-diethylguanidine;hydroiodide
CID 111810791
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-propan-2-ylguanidine
CID 111827369
1-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111811099
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine
CID 111810778
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine
CID 111810726
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111810747
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
CID 111811089
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-methylpiperidine-1-carboximidamide
CID 111810724
1-butan-2-yl-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]guanidine;hydroiodide
CID 110919848

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide (CID 111117792) is 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/CCCC(=O)N1Cc2ccccc2C1.I.
What is the InChIKey of 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide?
The InChIKey is GBCZSGCHTIGJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-3-13(2)20-17(18)19-10-6-9-16(22)21-11-14-7-4-5-8-15(14)12-21;/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide?
1-butan-2-yl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.63, 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-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]guanidine;hydroiodide is sourced from PubChem (CID 111117792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).