1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine

C21H34BrN5 — CID 111649748

IUPAC1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
SMILESCCN1CCN(C(C)CN/C(=N\C)NCC2(c3ccccc3Br)CC2)CC1
InChIInChI=1S/C21H34BrN5/c1-4-26-11-13-27(14-12-26)17(2)15-24-20(23-3)25-16-21(9-10-21)18-7-5-6-8-19(18)22/h5-8,17H,4,9-16H2,1-3H3,(H2,23,24,25)
InChIKeyLGJXVLFBXLPFTB-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.67
Rot. Bonds7

About 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine (PubChem CID 111649748) has the molecular formula C21H34BrN5 and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
PubChem CID111649748
Molecular FormulaC21H34BrN5
Molecular Weight436.44 g/mol
Exact Mass435.20
IUPAC Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
SMILESCCN1CCN(C(C)CN/C(=N\C)NCC2(c3ccccc3Br)CC2)CC1
InChIInChI=1S/C21H34BrN5/c1-4-26-11-13-27(14-12-26)17(2)15-24-20(23-3)25-16-21(9-10-21)18-7-5-6-8-19(18)22/h5-8,17H,4,9-16H2,1-3H3,(H2,23,24,25)
InChIKeyLGJXVLFBXLPFTB-UHFFFAOYSA-N
XLogP2.67
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.67
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'}

Analyze 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111649827
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111650145
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134096
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856343
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111650167
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111173947
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111771771
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111649864
1-[(4-chlorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111130710
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111650098
1-[2-(4-chlorophenoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111680844
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111950092

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine (CID 111649748) is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine is CCN1CCN(C(C)CN/C(=N\C)NCC2(c3ccccc3Br)CC2)CC1.
What is the InChIKey of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
The InChIKey is LGJXVLFBXLPFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BrN5/c1-4-26-11-13-27(14-12-26)17(2)15-24-20(23-3)25-16-21(9-10-21)18-7-5-6-8-19(18)22/h5-8,17H,4,9-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine?
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine has a molecular weight of 436.44 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111649748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).