N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide

C24H40N4O2S — CID 109446895

IUPACN'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(Cc2cccs2)CC1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C24H40N4O2S/c1-25-24(26-17-20-7-11-27(12-8-20)18-23-6-4-16-31-23)28-13-9-21(10-14-28)30-19-22-5-2-3-15-29-22/h4,6,16,20-22H,2-3,5,7-15,17-19H2,1H3,(H,25,26)
InChIKeyQJVPXTNENGFUTR-UHFFFAOYSA-N
MW448.68 g/mol
LogP3.59
Rot. Bonds7

About N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide

N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide (PubChem CID 109446895) has the molecular formula C24H40N4O2S and a molecular weight of 448.68 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide
PubChem CID109446895
Molecular FormulaC24H40N4O2S
Molecular Weight448.68 g/mol
Exact Mass448.29
IUPAC NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(Cc2cccs2)CC1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C24H40N4O2S/c1-25-24(26-17-20-7-11-27(12-8-20)18-23-6-4-16-31-23)28-13-9-21(10-14-28)30-19-22-5-2-3-15-29-22/h4,6,16,20-22H,2-3,5,7-15,17-19H2,1H3,(H,25,26)
InChIKeyQJVPXTNENGFUTR-UHFFFAOYSA-N
XLogP3.59
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.68
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448407
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 109448637
N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-thiophen-2-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 109447746
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111138245
N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 109449296
N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448829
N-[(1-ethylpiperidin-3-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447941
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449334
3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111732113
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111367413
N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110043051

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide (CID 109446895) is N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide is C/N=C(\NCC1CCN(Cc2cccs2)CC1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide?
The InChIKey is QJVPXTNENGFUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2S/c1-25-24(26-17-20-7-11-27(12-8-20)18-23-6-4-16-31-23)28-13-9-21(10-14-28)30-19-22-5-2-3-15-29-22/h4,6,16,20-22H,2-3,5,7-15,17-19H2,1H3,(H,25,26).
What are the key properties of N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide?
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide has a molecular weight of 448.68 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 109446895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).