1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide

C20H31IN4O2 — CID 111827954

IUPAC1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCCCN1C(=O)c2ccccc2C1=O.I
InChIInChI=1S/C20H30N4O2.HI/c1-3-4-5-8-13-22-20(21-2)23-14-9-10-15-24-18(25)16-11-6-7-12-17(16)19(24)26;/h6-7,11-12H,3-5,8-10,13-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyDYLLDJTYSAGNHG-UHFFFAOYSA-N
MW486.40 g/mol
LogP3.43
Rot. Bonds10

About 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide

1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide (PubChem CID 111827954) has the molecular formula C20H31IN4O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide
PubChem CID111827954
Molecular FormulaC20H31IN4O2
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCCCN1C(=O)c2ccccc2C1=O.I
InChIInChI=1S/C20H30N4O2.HI/c1-3-4-5-8-13-22-20(21-2)23-14-9-10-15-24-18(25)16-11-6-7-12-17(16)19(24)26;/h6-7,11-12H,3-5,8-10,13-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyDYLLDJTYSAGNHG-UHFFFAOYSA-N
XLogP3.43
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473213
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829404
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111831518
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111828408
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111829628
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methylguanidine
CID 109430145
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine
CID 111810690
[2-(hexylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8578219
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362950
1-hexyl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772634
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide (CID 111827954) is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide is CCCCCCN/C(=N\C)NCCCCN1C(=O)c2ccccc2C1=O.I.
What is the InChIKey of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide?
The InChIKey is DYLLDJTYSAGNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.HI/c1-3-4-5-8-13-22-20(21-2)23-14-9-10-15-24-18(25)16-11-6-7-12-17(16)19(24)26;/h6-7,11-12H,3-5,8-10,13-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide?
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111827954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).