1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine

C18H30BrN5 — CID 111293311

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCC(C)N1CCN(C)CC1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C18H30BrN5/c1-15(24-11-9-22(3)10-12-24)13-21-18(20-2)23(4)14-16-5-7-17(19)8-6-16/h5-8,15H,9-14H2,1-4H3,(H,20,21)
InChIKeyXPODBABFNBLHSE-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.09
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111293311) has the molecular formula C18H30BrN5 and a molecular weight of 396.38 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111293311
Molecular FormulaC18H30BrN5
Molecular Weight396.38 g/mol
Exact Mass395.17
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCC(C)N1CCN(C)CC1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C18H30BrN5/c1-15(24-11-9-22(3)10-12-24)13-21-18(20-2)23(4)14-16-5-7-17(19)8-6-16/h5-8,15H,9-14H2,1-4H3,(H,20,21)
InChIKeyXPODBABFNBLHSE-UHFFFAOYSA-N
XLogP2.09
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.09
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-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294150
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299413
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293337
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111306394
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111286219
1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine
CID 111275099
3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299897
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111292798
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424072
methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111293403
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111293369
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111293261

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111293311) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCC(C)N1CCN(C)CC1)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is XPODBABFNBLHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN5/c1-15(24-11-9-22(3)10-12-24)13-21-18(20-2)23(4)14-16-5-7-17(19)8-6-16/h5-8,15H,9-14H2,1-4H3,(H,20,21).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 396.38 g/mol, XLogP of 2.09, 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]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111293311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).