1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide

C21H26ClIN4O — CID 111559107

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C21H25ClN4O.HI/c1-23-21(25-13-16-8-10-19(22)11-9-16)24-12-4-7-20(27)26-14-17-5-2-3-6-18(17)15-26;/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H2,23,24,25);1H
InChIKeyOKZLYAOWZUORDH-UHFFFAOYSA-N
MW512.82 g/mol
LogP3.95
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide (PubChem CID 111559107) has the molecular formula C21H26ClIN4O and a molecular weight of 512.82 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
PubChem CID111559107
Molecular FormulaC21H26ClIN4O
Molecular Weight512.82 g/mol
Exact Mass512.08
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C21H25ClN4O.HI/c1-23-21(25-13-16-8-10-19(22)11-9-16)24-12-4-7-20(27)26-14-17-5-2-3-6-18(17)15-26;/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H2,23,24,25);1H
InChIKeyOKZLYAOWZUORDH-UHFFFAOYSA-N
XLogP3.95
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.82
LogP ≤ 53.95
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'}

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Related Compounds

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]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111559159
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111558694
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111559045
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111559097
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111831958
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111558711
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111558720
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111558863
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111558798
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111558688
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111559114

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide (CID 111559107) is 1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide?
The InChIKey is OKZLYAOWZUORDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O.HI/c1-23-21(25-13-16-8-10-19(22)11-9-16)24-12-4-7-20(27)26-14-17-5-2-3-6-18(17)15-26;/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.82 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111559107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).