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

C19H31BrIN3O3 — CID 111958916

IUPACN'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)N1CCC(OCC)CC1.I
InChIInChI=1S/C19H30BrN3O3.HI/c1-5-21-19(23-9-7-15(8-10-23)26-6-2)22-13-14-11-16(20)18(25-4)17(12-14)24-3;/h11-12,15H,5-10,13H2,1-4H3,(H,21,22);1H
InChIKeyISPLRTDOVGJQJA-UHFFFAOYSA-N
MW556.28 g/mol
LogP4.05
Rot. Bonds7

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

N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111958916) has the molecular formula C19H31BrIN3O3 and a molecular weight of 556.28 g/mol. Its IUPAC name is N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111958916
Molecular FormulaC19H31BrIN3O3
Molecular Weight556.28 g/mol
Exact Mass555.06
IUPAC NameN'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)N1CCC(OCC)CC1.I
InChIInChI=1S/C19H30BrN3O3.HI/c1-5-21-19(23-9-7-15(8-10-23)26-6-2)22-13-14-11-16(20)18(25-4)17(12-14)24-3;/h11-12,15H,5-10,13H2,1-4H3,(H,21,22);1H
InChIKeyISPLRTDOVGJQJA-UHFFFAOYSA-N
XLogP4.05
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.28
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-ethoxy-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959876
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959786
4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959144
4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960418
3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111724939
N'-[(3-cyanophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959458
4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959118
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741678
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111209946

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide (CID 111958916) is N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)N1CCC(OCC)CC1.I.
What is the InChIKey of N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is ISPLRTDOVGJQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN3O3.HI/c1-5-21-19(23-9-7-15(8-10-23)26-6-2)22-13-14-11-16(20)18(25-4)17(12-14)24-3;/h11-12,15H,5-10,13H2,1-4H3,(H,21,22);1H.
What are the key properties of N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 556.28 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111958916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).