4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

C19H23FIN5O — CID 111030255

IUPAC4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
SMILESI.NC(=O)c1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C19H22FN5O.HI/c20-16-5-7-17(8-6-16)24-9-11-25(12-10-24)19(22)23-13-14-1-3-15(4-2-14)18(21)26;/h1-8H,9-13H2,(H2,21,26)(H2,22,23);1H
InChIKeyJSJLLKKSKLKFJL-UHFFFAOYSA-N
MW483.33 g/mol
LogP2.18
Rot. Bonds4

About 4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111030255) has the molecular formula C19H23FIN5O and a molecular weight of 483.33 g/mol. Its IUPAC name is 4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111030255
Molecular FormulaC19H23FIN5O
Molecular Weight483.33 g/mol
Exact Mass483.09
IUPAC Name4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
SMILESI.NC(=O)c1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C19H22FN5O.HI/c20-16-5-7-17(8-6-16)24-9-11-25(12-10-24)19(22)23-13-14-1-3-15(4-2-14)18(21)26;/h1-8H,9-13H2,(H2,21,26)(H2,22,23);1H
InChIKeyJSJLLKKSKLKFJL-UHFFFAOYSA-N
XLogP2.18
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 52.18
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

4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 120974042
4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111036569
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194
4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111061352
N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111054161
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076685
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111093341
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
2-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111083309

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (CID 111030255) is 4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is I.NC(=O)c1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is JSJLLKKSKLKFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O.HI/c20-16-5-7-17(8-6-16)24-9-11-25(12-10-24)19(22)23-13-14-1-3-15(4-2-14)18(21)26;/h1-8H,9-13H2,(H2,21,26)(H2,22,23);1H.
What are the key properties of 4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 483.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111030255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).