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

C21H25ClFN5O — CID 111165221

IUPAC2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25ClFN5O/c1-24-21(26-11-10-25-20(29)18-4-2-3-5-19(18)22)28-14-12-27(13-15-28)17-8-6-16(23)7-9-17/h2-9H,10-15H2,1H3,(H,24,26)(H,25,29)
InChIKeyIMHXSYJWMKAPMJ-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.61
Rot. Bonds5

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

2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide (PubChem CID 111165221) has the molecular formula C21H25ClFN5O and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
PubChem CID111165221
Molecular FormulaC21H25ClFN5O
Molecular Weight417.92 g/mol
Exact Mass417.17
IUPAC Name2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25ClFN5O/c1-24-21(26-11-10-25-20(29)18-4-2-3-5-19(18)22)28-14-12-27(13-15-28)17-8-6-16(23)7-9-17/h2-9H,10-15H2,1H3,(H,24,26)(H,25,29)
InChIKeyIMHXSYJWMKAPMJ-UHFFFAOYSA-N
XLogP2.61
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 110960066
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 8967289
methyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254558
2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide
CID 3775854
2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-phenylacetamide
CID 111165421
ethyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155754
4-(4-fluorophenyl)-N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111164936
N-butan-2-yl-3-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111165416
4-(4-fluorophenyl)-N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111165501
2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 87029935
tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 110962149
4-(4-fluorophenyl)-N'-methyl-N-[(2-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111165097

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide (CID 111165221) is 2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
The InChIKey is IMHXSYJWMKAPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O/c1-24-21(26-11-10-25-20(29)18-4-2-3-5-19(18)22)28-14-12-27(13-15-28)17-8-6-16(23)7-9-17/h2-9H,10-15H2,1H3,(H,24,26)(H,25,29).
What are the key properties of 2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide has a molecular weight of 417.92 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111165221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).