1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine

C20H34BrN5 — CID 111276007

IUPAC1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine
SMILESCCN1CCN(CC(C)CN/C(=N/C)N(C)Cc2ccccc2Br)CC1
InChIInChI=1S/C20H34BrN5/c1-5-25-10-12-26(13-11-25)15-17(2)14-23-20(22-3)24(4)16-18-8-6-7-9-19(18)21/h6-9,17H,5,10-16H2,1-4H3,(H,22,23)
InChIKeyRZVGVDOMRKJYEQ-UHFFFAOYSA-N
MW424.43 g/mol
LogP2.73
Rot. Bonds7

About 1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine

1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine (PubChem CID 111276007) has the molecular formula C20H34BrN5 and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine
PubChem CID111276007
Molecular FormulaC20H34BrN5
Molecular Weight424.43 g/mol
Exact Mass423.20
IUPAC Name1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine
SMILESCCN1CCN(CC(C)CN/C(=N/C)N(C)Cc2ccccc2Br)CC1
InChIInChI=1S/C20H34BrN5/c1-5-25-10-12-26(13-11-25)15-17(2)14-23-20(22-3)24(4)16-18-8-6-7-9-19(18)21/h6-9,17H,5,10-16H2,1-4H3,(H,22,23)
InChIKeyRZVGVDOMRKJYEQ-UHFFFAOYSA-N
XLogP2.73
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.73
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'}

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Related Compounds

1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111276285
1-[(4-ethylphenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide
CID 111283102
3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299873
1-[(2-bromophenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111275861
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293337
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-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119131389
1-[(2-bromophenyl)methyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine
CID 111275787
1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111275989
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111275734
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111265504
1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111276276

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine (CID 111276007) is 1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine is CCN1CCN(CC(C)CN/C(=N/C)N(C)Cc2ccccc2Br)CC1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine?
The InChIKey is RZVGVDOMRKJYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BrN5/c1-5-25-10-12-26(13-11-25)15-17(2)14-23-20(22-3)24(4)16-18-8-6-7-9-19(18)21/h6-9,17H,5,10-16H2,1-4H3,(H,22,23).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine?
1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine has a molecular weight of 424.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111276007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).