1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine

C17H27BrN4 — CID 111275861

IUPAC1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
SMILESCCN1CCC(CN/C(=N\C)N(C)Cc2ccccc2Br)C1
InChIInChI=1S/C17H27BrN4/c1-4-22-10-9-14(12-22)11-20-17(19-2)21(3)13-15-7-5-6-8-16(15)18/h5-8,14H,4,9-13H2,1-3H3,(H,19,20)
InChIKeyVDQAIQSDRDLMOP-UHFFFAOYSA-N
MW367.34 g/mol
LogP2.80
Rot. Bonds5

About 1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine

1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine (PubChem CID 111275861) has the molecular formula C17H27BrN4 and a molecular weight of 367.34 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
PubChem CID111275861
Molecular FormulaC17H27BrN4
Molecular Weight367.34 g/mol
Exact Mass366.14
IUPAC Name1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
SMILESCCN1CCC(CN/C(=N\C)N(C)Cc2ccccc2Br)C1
InChIInChI=1S/C17H27BrN4/c1-4-22-10-9-14(12-22)11-20-17(19-2)21(3)13-15-7-5-6-8-16(15)18/h5-8,14H,4,9-13H2,1-3H3,(H,19,20)
InChIKeyVDQAIQSDRDLMOP-UHFFFAOYSA-N
XLogP2.80
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111275984
3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299723
1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine
CID 111276007
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111281720
3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289215
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111282280
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111287100
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111293041
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111283074
1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine
CID 111275787
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111276108
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine (CID 111275861) is 1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine is CCN1CCC(CN/C(=N\C)N(C)Cc2ccccc2Br)C1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine?
The InChIKey is VDQAIQSDRDLMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4/c1-4-22-10-9-14(12-22)11-20-17(19-2)21(3)13-15-7-5-6-8-16(15)18/h5-8,14H,4,9-13H2,1-3H3,(H,19,20).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine?
1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine has a molecular weight of 367.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111275861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).