N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide

C21H26FN5O2 — CID 111291193

IUPACN-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C21H26FN5O2/c1-23-21(24-15-20(28)25-17-8-6-16(22)7-9-17)27-12-10-26(11-13-27)18-4-3-5-19(14-18)29-2/h3-9,14H,10-13,15H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyAMBBMXWSGCDNDQ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.17
Rot. Bonds5

About N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide

N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide (PubChem CID 111291193) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
PubChem CID111291193
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC NameN-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C21H26FN5O2/c1-23-21(24-15-20(28)25-17-8-6-16(22)7-9-17)27-12-10-26(11-13-27)18-4-3-5-19(14-18)29-2/h3-9,14H,10-13,15H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyAMBBMXWSGCDNDQ-UHFFFAOYSA-N
XLogP2.17
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-phenylacetamide
CID 111165421
N-(3-fluorophenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide
CID 110961227
N-(4-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111148741
2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111290887
N-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenylpiperazine-1-carboxamide
CID 53370700
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide
CID 111290371
N-[3-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111290334
3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111290999
N-(4-fluorophenyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111251583
2-[[C-(4-acetylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 119115845

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide (CID 111291193) is N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide is C/N=C(\NCC(=O)Nc1ccc(F)cc1)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide?
The InChIKey is AMBBMXWSGCDNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-23-21(24-15-20(28)25-17-8-6-16(22)7-9-17)27-12-10-26(11-13-27)18-4-3-5-19(14-18)29-2/h3-9,14H,10-13,15H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide?
N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide has a molecular weight of 399.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide is sourced from PubChem (CID 111291193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).