N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C23H38IN3O3 — CID 109447088

IUPACN-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1cccc(C)c1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H37N3O3.HI/c1-3-24-23(25-12-16-28-21-9-6-7-19(2)17-21)26-13-10-20(11-14-26)29-18-22-8-4-5-15-27-22;/h6-7,9,17,20,22H,3-5,8,10-16,18H2,1-2H3,(H,24,25);1H
InChIKeyLSFHUEOZLJWWEI-UHFFFAOYSA-N
MW531.48 g/mol
LogP4.01
Rot. Bonds8

About N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447088) has the molecular formula C23H38IN3O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109447088
Molecular FormulaC23H38IN3O3
Molecular Weight531.48 g/mol
Exact Mass531.20
IUPAC NameN-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1cccc(C)c1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H37N3O3.HI/c1-3-24-23(25-12-16-28-21-9-6-7-19(2)17-21)26-13-10-20(11-14-26)29-18-22-8-4-5-15-27-22;/h6-7,9,17,20,22H,3-5,8,10-16,18H2,1-2H3,(H,24,25);1H
InChIKeyLSFHUEOZLJWWEI-UHFFFAOYSA-N
XLogP4.01
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448474
N-ethyl-N'-[2-(4-methylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449430
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450300
N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450326
N-ethyl-N'-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447605
N'-(3-cyclopentyloxypropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449097
N-ethyl-N'-[(2-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449500
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109449094
N-ethyl-N'-(2-hydroxyethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448641
2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
CID 109448023
N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447551
N-ethyl-N'-[2-(4-ethylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450239

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109447088) is N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOc1cccc(C)c1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is LSFHUEOZLJWWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3.HI/c1-3-24-23(25-12-16-28-21-9-6-7-19(2)17-21)26-13-10-20(11-14-26)29-18-22-8-4-5-15-27-22;/h6-7,9,17,20,22H,3-5,8,10-16,18H2,1-2H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).