2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide

C21H26FN5O2 — CID 111185882

IUPAC2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H26FN5O2/c1-2-23-21(24-15-20(29)25-17-7-5-6-16(22)14-17)27-12-10-26(11-13-27)18-8-3-4-9-19(18)28/h3-9,14,28H,2,10-13,15H2,1H3,(H,23,24)(H,25,29)
InChIKeyLUMMYXFWKVRTSE-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.26
Rot. Bonds5

About 2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide

2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide (PubChem CID 111185882) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
PubChem CID111185882
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H26FN5O2/c1-2-23-21(24-15-20(29)25-17-7-5-6-16(22)14-17)27-12-10-26(11-13-27)18-8-3-4-9-19(18)28/h3-9,14,28H,2,10-13,15H2,1H3,(H,23,24)(H,25,29)
InChIKeyLUMMYXFWKVRTSE-UHFFFAOYSA-N
XLogP2.26
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.26
H-Bond Donors ≤ 53
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-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111185614
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-phenylacetamide
CID 111184702
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111185670
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 109376405
2-(dimethylamino)-N-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
CID 111185744
2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111148586
N-tert-butyl-2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111184572
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 110962985
N-(3-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111148742
N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
CID 111148365
ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993807
N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111185314

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide (CID 111185882) is 2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1cccc(F)c1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide?
The InChIKey is LUMMYXFWKVRTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-2-23-21(24-15-20(29)25-17-7-5-6-16(22)14-17)27-12-10-26(11-13-27)18-8-3-4-9-19(18)28/h3-9,14,28H,2,10-13,15H2,1H3,(H,23,24)(H,25,29).
What are the key properties of 2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide?
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide has a molecular weight of 399.47 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111185882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).