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

C17H25IN4O — CID 111558798

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCCC(=O)N1Cc2ccccc2C1.I
InChIInChI=1S/C17H24N4O.HI/c1-3-10-19-17(18-2)20-11-6-9-16(22)21-12-14-7-4-5-8-15(14)13-21;/h3-5,7-8H,1,6,9-13H2,2H3,(H2,18,19,20);1H
InChIKeyPUHHBIOPQVHGGZ-UHFFFAOYSA-N
MW428.32 g/mol
LogP2.28
Rot. Bonds6

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

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111558798) has the molecular formula C17H25IN4O and a molecular weight of 428.32 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111558798
Molecular FormulaC17H25IN4O
Molecular Weight428.32 g/mol
Exact Mass428.11
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCCC(=O)N1Cc2ccccc2C1.I
InChIInChI=1S/C17H24N4O.HI/c1-3-10-19-17(18-2)20-11-6-9-16(22)21-12-14-7-4-5-8-15(14)13-21;/h3-5,7-8H,1,6,9-13H2,2H3,(H2,18,19,20);1H
InChIKeyPUHHBIOPQVHGGZ-UHFFFAOYSA-N
XLogP2.28
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-(2-phenylethyl)guanidine
CID 111558711
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111559097
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]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111558696
1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine
CID 111759335
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111829687
2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981322
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111559038
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111559136

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 111558798) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCCCC(=O)N1Cc2ccccc2C1.I.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is PUHHBIOPQVHGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.HI/c1-3-10-19-17(18-2)20-11-6-9-16(22)21-12-14-7-4-5-8-15(14)13-21;/h3-5,7-8H,1,6,9-13H2,2H3,(H2,18,19,20);1H.
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 428.32 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111558798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).