N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide

C16H24BrN3O — CID 111145552

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(OC)c(Br)c1)N1CCCC(C)C1
InChIInChI=1S/C16H24BrN3O/c1-12-5-4-8-20(11-12)16(18-2)19-10-13-6-7-15(21-3)14(17)9-13/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,18,19)
InChIKeyJLSAFTAGZHJKKS-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.27
Rot. Bonds3

About N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide

N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide (PubChem CID 111145552) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
PubChem CID111145552
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(OC)c(Br)c1)N1CCCC(C)C1
InChIInChI=1S/C16H24BrN3O/c1-12-5-4-8-20(11-12)16(18-2)19-10-13-6-7-15(21-3)14(17)9-13/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,18,19)
InChIKeyJLSAFTAGZHJKKS-UHFFFAOYSA-N
XLogP3.27
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate
CID 111145940
N-[(3-bromo-4-methoxyphenyl)methyl]-3-hydroxypiperidine-1-carboxamide
CID 110922318
N-[(2,4-dimethoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145307
N',3-dimethyl-N-[(3-methylphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145047
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111209946
N-[(3-fluoro-4-methoxyphenyl)methyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153784
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994248
N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077
N',3-dimethyl-N-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 111144184
ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993861
N',3-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111146048

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide (CID 111145552) is N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide is C/N=C(/NCc1ccc(OC)c(Br)c1)N1CCCC(C)C1.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide?
The InChIKey is JLSAFTAGZHJKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-12-5-4-8-20(11-12)16(18-2)19-10-13-6-7-15(21-3)14(17)9-13/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,18,19).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide?
N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide has a molecular weight of 354.29 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide is sourced from PubChem (CID 111145552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).