1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

C18H27IN4O2 — CID 111500562

IUPAC1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCN1C(=O)CCCC1=O.I
InChIInChI=1S/C18H26N4O2.HI/c1-3-19-18(21-13-15-9-7-14(2)8-10-15)20-11-12-22-16(23)5-4-6-17(22)24;/h7-10H,3-6,11-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyIQSCOGJJBGTHNZ-UHFFFAOYSA-N
MW458.34 g/mol
LogP2.21
Rot. Bonds6

About 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111500562) has the molecular formula C18H27IN4O2 and a molecular weight of 458.34 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111500562
Molecular FormulaC18H27IN4O2
Molecular Weight458.34 g/mol
Exact Mass458.12
IUPAC Name1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCN1C(=O)CCCC1=O.I
InChIInChI=1S/C18H26N4O2.HI/c1-3-19-18(21-13-15-9-7-14(2)8-10-15)20-11-12-22-16(23)5-4-6-17(22)24;/h7-10H,3-6,11-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyIQSCOGJJBGTHNZ-UHFFFAOYSA-N
XLogP2.21
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111501651
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 111500491
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415848
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111500772
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415849
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983174
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111413634
1-ethyl-2-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111244965
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111649047
2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine
CID 111130808

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111500562) is 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)NCCN1C(=O)CCCC1=O.I.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IQSCOGJJBGTHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.HI/c1-3-19-18(21-13-15-9-7-14(2)8-10-15)20-11-12-22-16(23)5-4-6-17(22)24;/h7-10H,3-6,11-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 458.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111500562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).