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

C22H36IN3O2 — CID 109450326

IUPACN-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H35N3O2.HI/c1-3-23-22(24-16-19-9-7-18(2)8-10-19)25-13-11-20(12-14-25)27-17-21-6-4-5-15-26-21;/h7-10,20-21H,3-6,11-17H2,1-2H3,(H,23,24);1H
InChIKeyUKWAXHKOEPNODT-UHFFFAOYSA-N
MW501.45 g/mol
LogP4.13
Rot. Bonds6

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

N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109450326) has the molecular formula C22H36IN3O2 and a molecular weight of 501.45 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109450326
Molecular FormulaC22H36IN3O2
Molecular Weight501.45 g/mol
Exact Mass501.19
IUPAC NameN-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H35N3O2.HI/c1-3-23-22(24-16-19-9-7-18(2)8-10-19)25-13-11-20(12-14-25)27-17-21-6-4-5-15-26-21;/h7-10,20-21H,3-6,11-17H2,1-2H3,(H,23,24);1H
InChIKeyUKWAXHKOEPNODT-UHFFFAOYSA-N
XLogP4.13
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 54.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-(4-methylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449430
N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446959
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;hydroiodide
CID 109448666
N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449500
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448552
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448667
N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450364
N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447670
N-ethyl-N'-(furan-2-ylmethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449548
N'-[[3-(dimethylamino)phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449012

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109450326) is N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is UKWAXHKOEPNODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.HI/c1-3-23-22(24-16-19-9-7-18(2)8-10-19)25-13-11-20(12-14-25)27-17-21-6-4-5-15-26-21;/h7-10,20-21H,3-6,11-17H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 501.45 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109450326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).