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

C22H29FIN5O — CID 111165797

IUPACN-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1ccc(CN/C(=N\C)N2CCN(c3ccc(F)cc3)CC2)cc1.I
InChIInChI=1S/C22H28FN5O.HI/c1-3-25-21(29)18-6-4-17(5-7-18)16-26-22(24-2)28-14-12-27(13-15-28)20-10-8-19(23)9-11-20;/h4-11H,3,12-16H2,1-2H3,(H,24,26)(H,25,29);1H
InChIKeyMGYUJOMTQQKTCW-UHFFFAOYSA-N
MW525.41 g/mol
LogP3.09
Rot. Bonds5

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

N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111165797) has the molecular formula C22H29FIN5O and a molecular weight of 525.41 g/mol. Its IUPAC name is N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111165797
Molecular FormulaC22H29FIN5O
Molecular Weight525.41 g/mol
Exact Mass525.14
IUPAC NameN-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1ccc(CN/C(=N\C)N2CCN(c3ccc(F)cc3)CC2)cc1.I
InChIInChI=1S/C22H28FN5O.HI/c1-3-25-21(29)18-6-4-17(5-7-18)16-26-22(24-2)28-14-12-27(13-15-28)20-10-8-19(23)9-11-20;/h4-11H,3,12-16H2,1-2H3,(H,24,26)(H,25,29);1H
InChIKeyMGYUJOMTQQKTCW-UHFFFAOYSA-N
XLogP3.09
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.41
LogP ≤ 53.09
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-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111149080
N-ethyl-4-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111289950
N-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46043618
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111230883
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111165396
4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165413
4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9081763
methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111242083
4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111164905
4-(4-fluorophenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165810
3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111164997
4-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109488876

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 111165797) is N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1ccc(CN/C(=N\C)N2CCN(c3ccc(F)cc3)CC2)cc1.I.
What is the InChIKey of N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is MGYUJOMTQQKTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O.HI/c1-3-25-21(29)18-6-4-17(5-7-18)16-26-22(24-2)28-14-12-27(13-15-28)20-10-8-19(23)9-11-20;/h4-11H,3,12-16H2,1-2H3,(H,24,26)(H,25,29);1H.
What are the key properties of N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide?
N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 525.41 g/mol, XLogP of 3.09, 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-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111165797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).