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

C20H33N5OS — CID 109486158

IUPAC2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)N1CCSC(CC)C1
InChIInChI=1S/C20H33N5OS/c1-5-18-14-25(10-11-27-18)20(21-6-2)22-13-16-8-7-9-17(12-16)23-19(26)15-24(3)4/h7-9,12,18H,5-6,10-11,13-15H2,1-4H3,(H,21,22)(H,23,26)
InChIKeyCLKRCBLCDPNIAX-UHFFFAOYSA-N
MW391.59 g/mol
LogP2.48
Rot. Bonds7

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

2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide (PubChem CID 109486158) has the molecular formula C20H33N5OS and a molecular weight of 391.59 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide
PubChem CID109486158
Molecular FormulaC20H33N5OS
Molecular Weight391.59 g/mol
Exact Mass391.24
IUPAC Name2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)N1CCSC(CC)C1
InChIInChI=1S/C20H33N5OS/c1-5-18-14-25(10-11-27-18)20(21-6-2)22-13-16-8-7-9-17(12-16)23-19(26)15-24(3)4/h7-9,12,18H,5-6,10-11,13-15H2,1-4H3,(H,21,22)(H,23,26)
InChIKeyCLKRCBLCDPNIAX-UHFFFAOYSA-N
XLogP2.48
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 52.48
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
CID 109484620
N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 109484619
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
2-(dimethylamino)-N-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
CID 111185744
2-(dimethylamino)-N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111263426
4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 109485533
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484776
N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 109486289
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484608
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486056
N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111210260
N-[3-[[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111153384

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide (CID 109486158) is 2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide is CCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)N1CCSC(CC)C1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide?
The InChIKey is CLKRCBLCDPNIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5OS/c1-5-18-14-25(10-11-27-18)20(21-6-2)22-13-16-8-7-9-17(12-16)23-19(26)15-24(3)4/h7-9,12,18H,5-6,10-11,13-15H2,1-4H3,(H,21,22)(H,23,26).
What are the key properties of 2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide?
2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide has a molecular weight of 391.59 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 109486158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).