1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide

C22H27IN4O3 — CID 111559045

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C22H26N4O3.HI/c1-23-22(25-12-16-8-9-19-20(11-16)29-15-28-19)24-10-4-7-21(27)26-13-17-5-2-3-6-18(17)14-26;/h2-3,5-6,8-9,11H,4,7,10,12-15H2,1H3,(H2,23,24,25);1H
InChIKeyFDKOOBCKZQRIFN-UHFFFAOYSA-N
MW522.39 g/mol
LogP3.02
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide (PubChem CID 111559045) has the molecular formula C22H27IN4O3 and a molecular weight of 522.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
PubChem CID111559045
Molecular FormulaC22H27IN4O3
Molecular Weight522.39 g/mol
Exact Mass522.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C22H26N4O3.HI/c1-23-22(25-12-16-8-9-19-20(11-16)29-15-28-19)24-10-4-7-21(27)26-13-17-5-2-3-6-18(17)14-26;/h2-3,5-6,8-9,11H,4,7,10,12-15H2,1H3,(H2,23,24,25);1H
InChIKeyFDKOOBCKZQRIFN-UHFFFAOYSA-N
XLogP3.02
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;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-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111559107
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111559159
1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111559108
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111559097
4-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111844976
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111558694
methyl 7-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111843402
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111558863
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111843675
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111844990
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111558711
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine
CID 111846397

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide (CID 111559045) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide?
The InChIKey is FDKOOBCKZQRIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3.HI/c1-23-22(25-12-16-8-9-19-20(11-16)29-15-28-19)24-10-4-7-21(27)26-13-17-5-2-3-6-18(17)14-26;/h2-3,5-6,8-9,11H,4,7,10,12-15H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide has a molecular weight of 522.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111559045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).