N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide

C22H28FN5O — CID 111149080

IUPACN-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(CN/C(=N\C)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H28FN5O/c1-3-25-21(29)18-10-8-17(9-11-18)16-26-22(24-2)28-14-12-27(13-15-28)20-7-5-4-6-19(20)23/h4-11H,3,12-16H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyZXQWZJDYEFUHKB-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.47
Rot. Bonds5

About N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide

N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide (PubChem CID 111149080) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
PubChem CID111149080
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC NameN-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(CN/C(=N\C)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H28FN5O/c1-3-25-21(29)18-10-8-17(9-11-18)16-26-22(24-2)28-14-12-27(13-15-28)20-7-5-4-6-19(20)23/h4-11H,3,12-16H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyZXQWZJDYEFUHKB-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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

4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111148783
N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111165797
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148842
4-(2-fluorophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxamide
CID 134006291
methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111148975
N-butan-2-yl-4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111186112
N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149253
4-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide
CID 110983330
N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111148424
N-ethyl-4-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111289950
N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148264
methyl 4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111132525

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide (CID 111149080) is N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide is CCNC(=O)c1ccc(CN/C(=N\C)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide?
The InChIKey is ZXQWZJDYEFUHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-3-25-21(29)18-10-8-17(9-11-18)16-26-22(24-2)28-14-12-27(13-15-28)20-7-5-4-6-19(20)23/h4-11H,3,12-16H2,1-2H3,(H,24,26)(H,25,29).
What are the key properties of N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide?
N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide has a molecular weight of 397.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111149080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).