N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

C23H31FIN5O — CID 111148264

IUPACN-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)N2CCN(c3ccccc3F)CC2)c1.I
InChIInChI=1S/C23H30FN5O.HI/c1-3-25-22(30)19-9-7-8-18(16-19)17-27-23(26-4-2)29-14-12-28(13-15-29)21-11-6-5-10-20(21)24;/h5-11,16H,3-4,12-15,17H2,1-2H3,(H,25,30)(H,26,27);1H
InChIKeyKOCSDFWFZRVDBJ-UHFFFAOYSA-N
MW539.44 g/mol
LogP3.48
Rot. Bonds6

About N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111148264) has the molecular formula C23H31FIN5O and a molecular weight of 539.44 g/mol. Its IUPAC name is N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111148264
Molecular FormulaC23H31FIN5O
Molecular Weight539.44 g/mol
Exact Mass539.16
IUPAC NameN-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)N2CCN(c3ccccc3F)CC2)c1.I
InChIInChI=1S/C23H30FN5O.HI/c1-3-25-22(30)19-9-7-8-18(16-19)17-27-23(26-4-2)29-14-12-28(13-15-29)21-11-6-5-10-20(21)24;/h5-11,16H,3-4,12-15,17H2,1-2H3,(H,25,30)(H,26,27);1H
InChIKeyKOCSDFWFZRVDBJ-UHFFFAOYSA-N
XLogP3.48
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.44
LogP ≤ 53.48
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
CID 111148365
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111133162
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148842
2-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983734
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111148829
N-ethyl-4-(2-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111148363
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132638
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148945
3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111238354
N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111148424
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 110962775
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111207905

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (CID 111148264) is N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\NCC)N2CCN(c3ccccc3F)CC2)c1.I.
What is the InChIKey of N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is KOCSDFWFZRVDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O.HI/c1-3-25-22(30)19-9-7-8-18(16-19)17-27-23(26-4-2)29-14-12-28(13-15-29)21-11-6-5-10-20(21)24;/h5-11,16H,3-4,12-15,17H2,1-2H3,(H,25,30)(H,26,27);1H.
What are the key properties of N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 539.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111148264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).