N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C21H32BrN3O2 — CID 109446959

IUPACN'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H32BrN3O2/c1-2-23-21(24-15-17-6-8-18(22)9-7-17)25-12-10-19(11-13-25)27-16-20-5-3-4-14-26-20/h6-9,19-20H,2-5,10-16H2,1H3,(H,23,24)
InChIKeyGKSHNBPMCJKHJK-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.96
Rot. Bonds6

About N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109446959) has the molecular formula C21H32BrN3O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109446959
Molecular FormulaC21H32BrN3O2
Molecular Weight438.41 g/mol
Exact Mass437.17
IUPAC NameN'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H32BrN3O2/c1-2-23-21(24-15-17-6-8-18(22)9-7-17)25-12-10-19(11-13-25)27-16-20-5-3-4-14-26-20/h6-9,19-20H,2-5,10-16H2,1H3,(H,23,24)
InChIKeyGKSHNBPMCJKHJK-UHFFFAOYSA-N
XLogP3.96
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.96
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'}

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Related Compounds

N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450326
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449959
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448111
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448667
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448666
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448552
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450217
N-ethyl-N'-[2-(4-ethylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450239
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 109448637
N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450364
N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449500
N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447670

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109446959) is N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is CCN/C(=N\Cc1ccc(Br)cc1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is GKSHNBPMCJKHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN3O2/c1-2-23-21(24-15-17-6-8-18(22)9-7-17)25-12-10-19(11-13-25)27-16-20-5-3-4-14-26-20/h6-9,19-20H,2-5,10-16H2,1H3,(H,23,24).
What are the key properties of N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 438.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109446959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).