1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine

C17H23BrN6 — CID 119150546

IUPAC1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1nccn1C)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrN6/c1-19-17(21-11-16-20-8-10-23(16)2)22-14-7-9-24(12-14)15-5-3-13(18)4-6-15/h3-6,8,10,14H,7,9,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyXSSVSOZHJMWOJB-UHFFFAOYSA-N
MW391.32 g/mol
LogP2.13
Rot. Bonds4

About 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine (PubChem CID 119150546) has the molecular formula C17H23BrN6 and a molecular weight of 391.32 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
PubChem CID119150546
Molecular FormulaC17H23BrN6
Molecular Weight391.32 g/mol
Exact Mass390.12
IUPAC Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1nccn1C)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrN6/c1-19-17(21-11-16-20-8-10-23(16)2)22-14-7-9-24(12-14)15-5-3-13(18)4-6-15/h3-6,8,10,14H,7,9,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyXSSVSOZHJMWOJB-UHFFFAOYSA-N
XLogP2.13
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111917657
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111918098
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-cyclobutyl-2-methylguanidine
CID 119153985
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111918096
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine;hydroiodide
CID 119150641
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111917757
4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111918161
2-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine
CID 119149893
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111924120
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910568
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111918175
4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111917786

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine (CID 119150546) is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine is C/N=C(\NCc1nccn1C)NC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine?
The InChIKey is XSSVSOZHJMWOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN6/c1-19-17(21-11-16-20-8-10-23(16)2)22-14-7-9-24(12-14)15-5-3-13(18)4-6-15/h3-6,8,10,14H,7,9,11-12H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine?
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine has a molecular weight of 391.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 119150546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).