N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide

C21H34N4O3S — CID 110043051

IUPACN,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H34N4O3S/c1-24(2)20(26)15-23-21(22-14-19-7-5-13-29-19)25-10-8-17(9-11-25)28-16-18-6-3-4-12-27-18/h5,7,13,17-18H,3-4,6,8-12,14-16H2,1-2H3,(H,22,23)
InChIKeyZSSLUZIQBQVWCE-UHFFFAOYSA-N
MW422.60 g/mol
LogP2.33
Rot. Bonds7

About N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide (PubChem CID 110043051) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
PubChem CID110043051
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC NameN,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C21H34N4O3S/c1-24(2)20(26)15-23-21(22-14-19-7-5-13-29-19)25-10-8-17(9-11-25)28-16-18-6-3-4-12-27-18/h5,7,13,17-18H,3-4,6,8-12,14-16H2,1-2H3,(H,22,23)
InChIKeyZSSLUZIQBQVWCE-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 52.33
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-ethyl-4-(oxan-2-ylmethoxy)-N'-(thiophen-2-ylmethyl)piperidine-1-carboximidamide
CID 109448637
N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110043058
2-[[(cyclohexylmethylamino)-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043430
N,N-dimethyl-2-[[[4-(oxolane-2-carbonyl)piperazin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111302268
2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043056
2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048030
2-[[butylamino-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110043401
2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048029
2-[[(3,4-dimethylpiperidin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049443
2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048851
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449510
N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448507

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide (CID 110043051) is N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide is CN(C)C(=O)C/N=C(\NCc1cccs1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide?
The InChIKey is ZSSLUZIQBQVWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-24(2)20(26)15-23-21(22-14-19-7-5-13-29-19)25-10-8-17(9-11-25)28-16-18-6-3-4-12-27-18/h5,7,13,17-18H,3-4,6,8-12,14-16H2,1-2H3,(H,22,23).
What are the key properties of N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide has a molecular weight of 422.60 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 110043051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).