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

C19H32BrN5 — CID 111276285

IUPAC1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCC(C)CN1CCN(C)CC1)N(C)Cc1ccccc1Br
InChIInChI=1S/C19H32BrN5/c1-16(14-25-11-9-23(3)10-12-25)13-22-19(21-2)24(4)15-17-7-5-6-8-18(17)20/h5-8,16H,9-15H2,1-4H3,(H,21,22)
InChIKeyXFSKLIPKHOQOIG-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.34
Rot. Bonds6

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

1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111276285) has the molecular formula C19H32BrN5 and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111276285
Molecular FormulaC19H32BrN5
Molecular Weight410.40 g/mol
Exact Mass409.18
IUPAC Name1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCC(C)CN1CCN(C)CC1)N(C)Cc1ccccc1Br
InChIInChI=1S/C19H32BrN5/c1-16(14-25-11-9-23(3)10-12-25)13-22-19(21-2)24(4)15-17-7-5-6-8-18(17)20/h5-8,16H,9-15H2,1-4H3,(H,21,22)
InChIKeyXFSKLIPKHOQOIG-UHFFFAOYSA-N
XLogP2.34
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.34
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]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine
CID 111276007
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293337
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111275734
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-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423981
1-[(4-ethylphenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide
CID 111283102
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119131389
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylphenyl)methyl]guanidine
CID 111359064
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359063
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237
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]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111276285) is 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCC(C)CN1CCN(C)CC1)N(C)Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is XFSKLIPKHOQOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BrN5/c1-16(14-25-11-9-23(3)10-12-25)13-22-19(21-2)24(4)15-17-7-5-6-8-18(17)20/h5-8,16H,9-15H2,1-4H3,(H,21,22).
What are the key properties of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 410.40 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111276285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).