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

C22H34N4O2S — CID 109487999

IUPACN-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
SMILESCCN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)N1CCSC(C)(C)C1
InChIInChI=1S/C22H34N4O2S/c1-4-23-21(26-13-14-29-22(2,3)16-26)24-12-11-17-5-9-19(10-6-17)28-15-20(27)25-18-7-8-18/h5-6,9-10,18H,4,7-8,11-16H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyZEWGWSNVTXYAKS-UHFFFAOYSA-N
MW418.61 g/mol
LogP2.68
Rot. Bonds8

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

N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide (PubChem CID 109487999) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
PubChem CID109487999
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC NameN-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
SMILESCCN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)N1CCSC(C)(C)C1
InChIInChI=1S/C22H34N4O2S/c1-4-23-21(26-13-14-29-22(2,3)16-26)24-12-11-17-5-9-19(10-6-17)28-15-20(27)25-18-7-8-18/h5-6,9-10,18H,4,7-8,11-16H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyZEWGWSNVTXYAKS-UHFFFAOYSA-N
XLogP2.68
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 52.68
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'}

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Related Compounds

2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109488527
N-cyclopropyl-2-[4-[2-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]ethyl]phenoxy]acetamide
CID 111211707
N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 109487892
N-cyclopentyl-3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanamide
CID 109489825
N-cyclopropyl-2-[4-[2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenoxy]acetamide
CID 111748450
ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995048
2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110992692
N-cyclopropyl-2-[4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111190628
N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111739039
N-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
2-[4-[2-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 111744343
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide (CID 109487999) is N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide is CCN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)N1CCSC(C)(C)C1.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide?
The InChIKey is ZEWGWSNVTXYAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-4-23-21(26-13-14-29-22(2,3)16-26)24-12-11-17-5-9-19(10-6-17)28-15-20(27)25-18-7-8-18/h5-6,9-10,18H,4,7-8,11-16H2,1-3H3,(H,23,24)(H,25,27).
What are the key properties of N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide?
N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide has a molecular weight of 418.61 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 109487999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).