N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide

C17H27BrIN3O — CID 111959518

IUPACN'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Br)c1)N1CCC(OCC)CC1.I
InChIInChI=1S/C17H26BrN3O.HI/c1-3-19-17(20-13-14-6-5-7-15(18)12-14)21-10-8-16(9-11-21)22-4-2;/h5-7,12,16H,3-4,8-11,13H2,1-2H3,(H,19,20);1H
InChIKeyKSOGUZSYIDWYNZ-UHFFFAOYSA-N
MW496.23 g/mol
LogP4.03
Rot. Bonds5

About N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide

N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111959518) has the molecular formula C17H27BrIN3O and a molecular weight of 496.23 g/mol. Its IUPAC name is N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111959518
Molecular FormulaC17H27BrIN3O
Molecular Weight496.23 g/mol
Exact Mass495.04
IUPAC NameN'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Br)c1)N1CCC(OCC)CC1.I
InChIInChI=1S/C17H26BrN3O.HI/c1-3-19-17(20-13-14-6-5-7-15(18)12-14)21-10-8-16(9-11-21)22-4-2;/h5-7,12,16H,3-4,8-11,13H2,1-2H3,(H,19,20);1H
InChIKeyKSOGUZSYIDWYNZ-UHFFFAOYSA-N
XLogP4.03
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.23
LogP ≤ 54.03
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
N'-[(3-cyanophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959458
4-ethoxy-N-ethyl-N'-[(3-propoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958892
ethyl 1-[N'-[(3-bromophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155279
4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959118
N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960032
(3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550180
4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111959457
N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958879
N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111959257
4-ethoxy-N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959798
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959786

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide (CID 111959518) is N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(Br)c1)N1CCC(OCC)CC1.I.
What is the InChIKey of N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is KSOGUZSYIDWYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O.HI/c1-3-19-17(20-13-14-6-5-7-15(18)12-14)21-10-8-16(9-11-21)22-4-2;/h5-7,12,16H,3-4,8-11,13H2,1-2H3,(H,19,20);1H.
What are the key properties of N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide?
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 496.23 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111959518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).