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

C25H41N3O4 — CID 109447415

IUPACN-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCOCCOCc1cccc(CN/C(=N\C)N2CCC(OCC3CCCCO3)CC2)c1
InChIInChI=1S/C25H41N3O4/c1-3-29-15-16-30-19-22-8-6-7-21(17-22)18-27-25(26-2)28-12-10-23(11-13-28)32-20-24-9-4-5-14-31-24/h6-8,17,23-24H,3-5,9-16,18-20H2,1-2H3,(H,26,27)
InChIKeyZHOMDGBTJBZXKT-UHFFFAOYSA-N
MW447.62 g/mol
LogP3.37
Rot. Bonds11

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

N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109447415) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109447415
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC NameN-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCOCCOCc1cccc(CN/C(=N\C)N2CCC(OCC3CCCCO3)CC2)c1
InChIInChI=1S/C25H41N3O4/c1-3-29-15-16-30-19-22-8-6-7-21(17-22)18-27-25(26-2)28-12-10-23(11-13-28)32-20-24-9-4-5-14-31-24/h6-8,17,23-24H,3-5,9-16,18-20H2,1-2H3,(H,26,27)
InChIKeyZHOMDGBTJBZXKT-UHFFFAOYSA-N
XLogP3.37
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109450145
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109450144
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
CID 109446893
3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109447434
N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109447896
3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide
CID 109449779
N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447735
N-[[3-(3-methoxypropoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446640
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448866
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210627
N-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide
CID 109447915
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109447415) is N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is CCOCCOCc1cccc(CN/C(=N\C)N2CCC(OCC3CCCCO3)CC2)c1.
What is the InChIKey of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is ZHOMDGBTJBZXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-3-29-15-16-30-19-22-8-6-7-21(17-22)18-27-25(26-2)28-12-10-23(11-13-28)32-20-24-9-4-5-14-31-24/h6-8,17,23-24H,3-5,9-16,18-20H2,1-2H3,(H,26,27).
What are the key properties of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 447.62 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109447415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).