N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

C21H32N4O2S — CID 109484620

IUPACN-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)N1CCSC(CC)C1
InChIInChI=1S/C21H32N4O2S/c1-3-18-15-25(10-12-28-18)21(22-4-2)23-14-16-7-5-8-17(13-16)24-20(26)19-9-6-11-27-19/h5,7-8,13,18-19H,3-4,6,9-12,14-15H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyUOKOWCKQCAPPHT-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.10
Rot. Bonds6

About N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 109484620) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID109484620
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC NameN-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)N1CCSC(CC)C1
InChIInChI=1S/C21H32N4O2S/c1-3-18-15-25(10-12-28-18)21(22-4-2)23-14-16-7-5-8-17(13-16)24-20(26)19-9-6-11-27-19/h5,7-8,13,18-19H,3-4,6,9-12,14-15H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyUOKOWCKQCAPPHT-UHFFFAOYSA-N
XLogP3.10
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.10
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

N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 109484619
2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide
CID 109486158
N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111301417
N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111300792
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111931514
N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624
4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 109485533
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111178604
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110952623

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (CID 109484620) is N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)N1CCSC(CC)C1.
What is the InChIKey of N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is UOKOWCKQCAPPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-3-18-15-25(10-12-28-18)21(22-4-2)23-14-16-7-5-8-17(13-16)24-20(26)19-9-6-11-27-19/h5,7-8,13,18-19H,3-4,6,9-12,14-15H2,1-2H3,(H,22,23)(H,24,26).
What are the key properties of N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 404.58 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 109484620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).