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

C22H28FN5O — CID 111148365

IUPACN-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(NC(C)=O)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H28FN5O/c1-3-24-22(25-16-18-7-6-8-19(15-18)26-17(2)29)28-13-11-27(12-14-28)21-10-5-4-9-20(21)23/h4-10,15H,3,11-14,16H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyVFLFTOYQOMKFIU-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.07
Rot. Bonds5

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

N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide (PubChem CID 111148365) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
PubChem CID111148365
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC NameN-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(NC(C)=O)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H28FN5O/c1-3-24-22(25-16-18-7-6-8-19(15-18)26-17(2)29)28-13-11-27(12-14-28)21-10-5-4-9-20(21)23/h4-10,15H,3,11-14,16H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyVFLFTOYQOMKFIU-UHFFFAOYSA-N
XLogP3.07
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 110961808
N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148264
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111148829
2-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983734
2-(dimethylamino)-N-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
CID 111185744
N-ethyl-4-(2-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111148363
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 110962411
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148945
N-ethyl-4-(2-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111149062
2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111148586
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 110964093
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111185882

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide (CID 111148365) is N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide is CCN/C(=N\Cc1cccc(NC(C)=O)c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide?
The InChIKey is VFLFTOYQOMKFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-3-24-22(25-16-18-7-6-8-19(15-18)26-17(2)29)28-13-11-27(12-14-28)21-10-5-4-9-20(21)23/h4-10,15H,3,11-14,16H2,1-2H3,(H,24,25)(H,26,29).
What are the key properties of N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide?
N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111148365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).