N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide

C18H28BrN3O2 — CID 111958879

IUPACN'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1cccc(Br)c1)N1CCC(OCC)CC1
InChIInChI=1S/C18H28BrN3O2/c1-3-20-18(22-11-8-16(9-12-22)23-4-2)21-10-13-24-17-7-5-6-15(19)14-17/h5-7,14,16H,3-4,8-13H2,1-2H3,(H,20,21)
InChIKeySRNPRGSXQVADFW-UHFFFAOYSA-N
MW398.35 g/mol
LogP3.29
Rot. Bonds7

About N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide

N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide (PubChem CID 111958879) has the molecular formula C18H28BrN3O2 and a molecular weight of 398.35 g/mol. Its IUPAC name is N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
PubChem CID111958879
Molecular FormulaC18H28BrN3O2
Molecular Weight398.35 g/mol
Exact Mass397.14
IUPAC NameN'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CCOc1cccc(Br)c1)N1CCC(OCC)CC1
InChIInChI=1S/C18H28BrN3O2/c1-3-20-18(22-11-8-16(9-12-22)23-4-2)21-10-13-24-17-7-5-6-15(19)14-17/h5-7,14,16H,3-4,8-13H2,1-2H3,(H,20,21)
InChIKeySRNPRGSXQVADFW-UHFFFAOYSA-N
XLogP3.29
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-ethyl-N'-[2-(3-methoxyphenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959158
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
4-ethoxy-N-ethyl-N'-[(3-propoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958892
N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725884
4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
N'-[3-(2,6-dimethylphenoxy)propyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958420
N'-[2-(4-butoxyphenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111959163
4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111959457
4-ethoxy-N'-methyl-N-[2-(3-methylphenoxy)ethyl]piperidine-1-carboximidamide
CID 111959903
N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447088
N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960032
N'-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958867

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
The IUPAC name of N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide (CID 111958879) is N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide is CCN/C(=N\CCOc1cccc(Br)c1)N1CCC(OCC)CC1.
What is the InChIKey of N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
The InChIKey is SRNPRGSXQVADFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O2/c1-3-20-18(22-11-8-16(9-12-22)23-4-2)21-10-13-24-17-7-5-6-15(19)14-17/h5-7,14,16H,3-4,8-13H2,1-2H3,(H,20,21).
What are the key properties of N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide?
N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide has a molecular weight of 398.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide is sourced from PubChem (CID 111958879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).