1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

C18H30BrN3O3 — CID 111709493

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1Br)NCC(OC)C(C)(C)C
InChIInChI=1S/C18H30BrN3O3/c1-18(2,3)16(25-7)11-22-17(20-4)21-10-12-8-14(23-5)15(24-6)9-13(12)19/h8-9,16H,10-11H2,1-7H3,(H2,20,21,22)
InChIKeyVVMNKUKRGBAAJL-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.19
Rot. Bonds7

About 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (PubChem CID 111709493) has the molecular formula C18H30BrN3O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
PubChem CID111709493
Molecular FormulaC18H30BrN3O3
Molecular Weight416.36 g/mol
Exact Mass415.15
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1Br)NCC(OC)C(C)(C)C
InChIInChI=1S/C18H30BrN3O3/c1-18(2,3)16(25-7)11-22-17(20-4)21-10-12-8-14(23-5)15(24-6)9-13(12)19/h8-9,16H,10-11H2,1-7H3,(H2,20,21,22)
InChIKeyVVMNKUKRGBAAJL-UHFFFAOYSA-N
XLogP3.19
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002363
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111225525
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710294
tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883831
1-(2-methoxy-3,3-dimethylbutyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111710162
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111710367
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710047
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899842
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111710854
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111711285
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416815
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine (CID 111709493) is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is C/N=C(/NCc1cc(OC)c(OC)cc1Br)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
The InChIKey is VVMNKUKRGBAAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN3O3/c1-18(2,3)16(25-7)11-22-17(20-4)21-10-12-8-14(23-5)15(24-6)9-13(12)19/h8-9,16H,10-11H2,1-7H3,(H2,20,21,22).
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine?
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine has a molecular weight of 416.36 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111709493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).