N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide

C17H27BrIN3O2 — CID 111209946

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc(Br)c(OC)c(OC)c1)N1CCC(C)CC1.I
InChIInChI=1S/C17H26BrN3O2.HI/c1-12-5-7-21(8-6-12)17(19-2)20-11-13-9-14(18)16(23-4)15(10-13)22-3;/h9-10,12H,5-8,11H2,1-4H3,(H,19,20);1H
InChIKeySYEBANZZFBTBMC-UHFFFAOYSA-N
MW512.23 g/mol
LogP3.89
Rot. Bonds4

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111209946) has the molecular formula C17H27BrIN3O2 and a molecular weight of 512.23 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111209946
Molecular FormulaC17H27BrIN3O2
Molecular Weight512.23 g/mol
Exact Mass511.03
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc(Br)c(OC)c(OC)c1)N1CCC(C)CC1.I
InChIInChI=1S/C17H26BrN3O2.HI/c1-12-5-7-21(8-6-12)17(19-2)20-11-13-9-14(18)16(23-4)15(10-13)22-3;/h9-10,12H,5-8,11H2,1-4H3,(H,19,20);1H
InChIKeySYEBANZZFBTBMC-UHFFFAOYSA-N
XLogP3.89
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.23
LogP ≤ 53.89
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747248
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485522
N',4-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111209994
N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441673
N-[(4-methoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210992
N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111145552
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110930422
N'-methyl-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111722951
N-[(4-methoxyphenyl)methyl]-2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]acetamide
CID 111210945
N-[(2-methoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210315
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415268

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111209946) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cc(Br)c(OC)c(OC)c1)N1CCC(C)CC1.I.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is SYEBANZZFBTBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2.HI/c1-12-5-7-21(8-6-12)17(19-2)20-11-13-9-14(18)16(23-4)15(10-13)22-3;/h9-10,12H,5-8,11H2,1-4H3,(H,19,20);1H.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 512.23 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111209946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).