1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine

C17H23BrN4O2 — CID 111500787

IUPAC1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCN1C(=O)CCCC1=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H23BrN4O2/c1-19-17(21(2)12-13-6-8-14(18)9-7-13)20-10-11-22-15(23)4-3-5-16(22)24/h6-9H,3-5,10-12H2,1-2H3,(H,19,20)
InChIKeyPAHFJKFKHUNOGM-UHFFFAOYSA-N
MW395.30 g/mol
LogP2.00
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine

1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine (PubChem CID 111500787) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
PubChem CID111500787
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC Name1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCN1C(=O)CCCC1=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H23BrN4O2/c1-19-17(21(2)12-13-6-8-14(18)9-7-13)20-10-11-22-15(23)4-3-5-16(22)24/h6-9H,3-5,10-12H2,1-2H3,(H,19,20)
InChIKeyPAHFJKFKHUNOGM-UHFFFAOYSA-N
XLogP2.00
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
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

3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111501325
3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111500759
3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422145
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111293399
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111500772
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111292798
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
CID 111500863
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111293261
3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497277
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine
CID 119132086
N-[4-[2-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111292771

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine (CID 111500787) is 1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine is C/N=C(/NCCN1C(=O)CCCC1=O)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine?
The InChIKey is PAHFJKFKHUNOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c1-19-17(21(2)12-13-6-8-14(18)9-7-13)20-10-11-22-15(23)4-3-5-16(22)24/h6-9H,3-5,10-12H2,1-2H3,(H,19,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine?
1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine has a molecular weight of 395.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111500787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).