N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C23H37N3O3 — CID 109447735

IUPACN-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCOc1ccc(CN/C(=N/C)N2CCC(OCC3CCCCO3)CC2)cc1C
InChIInChI=1S/C23H37N3O3/c1-4-27-22-9-8-19(15-18(22)2)16-25-23(24-3)26-12-10-20(11-13-26)29-17-21-7-5-6-14-28-21/h8-9,15,20-21H,4-7,10-14,16-17H2,1-3H3,(H,24,25)
InChIKeyKHTYYIDHJIYGOR-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.52
Rot. Bonds7

About N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109447735) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109447735
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC NameN-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCOc1ccc(CN/C(=N/C)N2CCC(OCC3CCCCO3)CC2)cc1C
InChIInChI=1S/C23H37N3O3/c1-4-27-22-9-8-19(15-18(22)2)16-25-23(24-3)26-12-10-20(11-13-26)29-17-21-7-5-6-14-28-21/h8-9,15,20-21H,4-7,10-14,16-17H2,1-3H3,(H,24,25)
InChIKeyKHTYYIDHJIYGOR-UHFFFAOYSA-N
XLogP3.52
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449174
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449795
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447415
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448427
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 109448301
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109450145
N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449733
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
CID 109446893
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109450144
N-[(6-cyclohexyloxy-3-pyridinyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447877
3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109447434

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109447735) is N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is CCOc1ccc(CN/C(=N/C)N2CCC(OCC3CCCCO3)CC2)cc1C.
What is the InChIKey of N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is KHTYYIDHJIYGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-4-27-22-9-8-19(15-18(22)2)16-25-23(24-3)26-12-10-20(11-13-26)29-17-21-7-5-6-14-28-21/h8-9,15,20-21H,4-7,10-14,16-17H2,1-3H3,(H,24,25).
What are the key properties of N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 403.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109447735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).