N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C20H32ClIN4O2 — CID 109448552

IUPACN'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C20H31ClN4O2.HI/c1-2-22-20(24-14-16-6-7-19(21)23-13-16)25-10-8-17(9-11-25)27-15-18-5-3-4-12-26-18;/h6-7,13,17-18H,2-5,8-12,14-15H2,1H3,(H,22,24);1H
InChIKeyQUPMHKKDKHWLHM-UHFFFAOYSA-N
MW522.86 g/mol
LogP3.87
Rot. Bonds6

About N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109448552) has the molecular formula C20H32ClIN4O2 and a molecular weight of 522.86 g/mol. Its IUPAC name is N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109448552
Molecular FormulaC20H32ClIN4O2
Molecular Weight522.86 g/mol
Exact Mass522.13
IUPAC NameN'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C20H31ClN4O2.HI/c1-2-22-20(24-14-16-6-7-19(21)23-13-16)25-10-8-17(9-11-25)27-15-18-5-3-4-12-26-18;/h6-7,13,17-18H,2-5,8-12,14-15H2,1H3,(H,22,24);1H
InChIKeyQUPMHKKDKHWLHM-UHFFFAOYSA-N
XLogP3.87
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.86
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

N'-[(4-chlorophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449959
N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447670
N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450326
N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446959
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;hydroiodide
CID 109448666
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448667
N'-[[3-(dimethylamino)phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449012
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450217
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-ethyl-N'-[2-(4-methylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449430

Frequently Asked Questions

What is the IUPAC name of N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109448552) is N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(Cl)nc1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is QUPMHKKDKHWLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O2.HI/c1-2-22-20(24-14-16-6-7-19(21)23-13-16)25-10-8-17(9-11-25)27-15-18-5-3-4-12-26-18;/h6-7,13,17-18H,2-5,8-12,14-15H2,1H3,(H,22,24);1H.
What are the key properties of N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 522.86 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109448552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).