1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine

C17H23BrN4O2 — CID 111500991

IUPAC1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCN1C(=O)CCCC1=O)NC(C)c1ccccc1Br
InChIInChI=1S/C17H23BrN4O2/c1-12(13-6-3-4-7-14(13)18)21-17(19-2)20-10-11-22-15(23)8-5-9-16(22)24/h3-4,6-7,12H,5,8-11H2,1-2H3,(H2,19,20,21)
InChIKeyHWOJLMRDSDVGSX-UHFFFAOYSA-N
MW395.30 g/mol
LogP2.21
Rot. Bonds5

About 1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine

1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine (PubChem CID 111500991) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine
PubChem CID111500991
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCN1C(=O)CCCC1=O)NC(C)c1ccccc1Br
InChIInChI=1S/C17H23BrN4O2/c1-12(13-6-3-4-7-14(13)18)21-17(19-2)20-10-11-22-15(23)8-5-9-16(22)24/h3-4,6-7,12H,5,8-11H2,1-2H3,(H2,19,20,21)
InChIKeyHWOJLMRDSDVGSX-UHFFFAOYSA-N
XLogP2.21
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111501517
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111501079
1-[1-(2-bromophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984491
1-[1-(2-chlorophenyl)ethyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111500928
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111500338
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111500485
1-[1-(2-bromophenyl)ethyl]-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 119159586
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111501569
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111499832
1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111515797
1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111515796
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111500843

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine (CID 111500991) is 1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine is C/N=C(/NCCN1C(=O)CCCC1=O)NC(C)c1ccccc1Br.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine?
The InChIKey is HWOJLMRDSDVGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c1-12(13-6-3-4-7-14(13)18)21-17(19-2)20-10-11-22-15(23)8-5-9-16(22)24/h3-4,6-7,12H,5,8-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine?
1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine has a molecular weight of 395.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111500991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).