2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide

C19H31IN4O2S — CID 109488527

IUPAC2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OCC(N)=O)cc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-4-21-18(23-11-12-26-19(2,3)14-23)22-10-9-15-5-7-16(8-6-15)25-13-17(20)24;/h5-8H,4,9-14H2,1-3H3,(H2,20,24)(H,21,22);1H
InChIKeyXDDYAULXRPGNNZ-UHFFFAOYSA-N
MW506.45 g/mol
LogP2.50
Rot. Bonds7

About 2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide

2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 109488527) has the molecular formula C19H31IN4O2S and a molecular weight of 506.45 g/mol. Its IUPAC name is 2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID109488527
Molecular FormulaC19H31IN4O2S
Molecular Weight506.45 g/mol
Exact Mass506.12
IUPAC Name2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OCC(N)=O)cc1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-4-21-18(23-11-12-26-19(2,3)14-23)22-10-9-15-5-7-16(8-6-15)25-13-17(20)24;/h5-8H,4,9-14H2,1-3H3,(H2,20,24)(H,21,22);1H
InChIKeyXDDYAULXRPGNNZ-UHFFFAOYSA-N
XLogP2.50
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 109487999
2-[4-[2-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 111744343
2-[4-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 111154430
N-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
2-[4-[2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]acetamide
CID 111165818
2-[4-[2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]acetamide
CID 111149100
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate
CID 109487441
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488723
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488761

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 109488527) is 2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\CCc1ccc(OCC(N)=O)cc1)N1CCSC(C)(C)C1.I.
What is the InChIKey of 2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is XDDYAULXRPGNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S.HI/c1-4-21-18(23-11-12-26-19(2,3)14-23)22-10-9-15-5-7-16(8-6-15)25-13-17(20)24;/h5-8H,4,9-14H2,1-3H3,(H2,20,24)(H,21,22);1H.
What are the key properties of 2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide?
2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 109488527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).