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

C24H40N4O2 — CID 109448111

IUPACN'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C24H40N4O2/c1-4-25-24(26-17-20-8-10-21(11-9-20)18-27(2)3)28-14-12-22(13-15-28)30-19-23-7-5-6-16-29-23/h8-11,22-23H,4-7,12-19H2,1-3H3,(H,25,26)
InChIKeyVNPPMCUJCOEFAR-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.26
Rot. Bonds8

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

N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109448111) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109448111
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC NameN'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C24H40N4O2/c1-4-25-24(26-17-20-8-10-21(11-9-20)18-27(2)3)28-14-12-22(13-15-28)30-19-23-7-5-6-16-29-23/h8-11,22-23H,4-7,12-19H2,1-3H3,(H,25,26)
InChIKeyVNPPMCUJCOEFAR-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.26
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-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-chlorophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449959
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448667
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448666
N'-[[3-(dimethylamino)phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449012
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448552
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450217
N-ethyl-N'-[2-(4-ethylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450239
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 109448637
N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450364
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959786

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109448111) is N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is CCN/C(=N\Cc1ccc(CN(C)C)cc1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is VNPPMCUJCOEFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-4-25-24(26-17-20-8-10-21(11-9-20)18-27(2)3)28-14-12-22(13-15-28)30-19-23-7-5-6-16-29-23/h8-11,22-23H,4-7,12-19H2,1-3H3,(H,25,26).
What are the key properties of N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 416.61 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109448111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).