3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide

C23H30FN5O2 — CID 111290371

IUPAC3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide
SMILESC/N=C(\NCCNC(=O)c1ccc(C)c(F)c1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H30FN5O2/c1-17-7-8-18(15-21(17)24)22(30)26-9-10-27-23(25-2)29-13-11-28(12-14-29)19-5-4-6-20(16-19)31-3/h4-8,15-16H,9-14H2,1-3H3,(H,25,27)(H,26,30)
InChIKeyPLMUVFDNUSOFJC-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.27
Rot. Bonds6

About 3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide

3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide (PubChem CID 111290371) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide
PubChem CID111290371
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide
SMILESC/N=C(\NCCNC(=O)c1ccc(C)c(F)c1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H30FN5O2/c1-17-7-8-18(15-21(17)24)22(30)26-9-10-27-23(25-2)29-13-11-28(12-14-29)19-5-4-6-20(16-19)31-3/h4-8,15-16H,9-14H2,1-3H3,(H,25,27)(H,26,30)
InChIKeyPLMUVFDNUSOFJC-UHFFFAOYSA-N
XLogP2.27
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111290999
ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163846
3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109426327
N-butyl-4-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111290914
N-[2-(methanesulfonamido)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 119131482
N-ethyl-4-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111289950
N-(5-methoxypentyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290233
N-[2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide
CID 109451341
N-(4-fluorophenyl)-2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111291193
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
3-fluoro-N-[2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]-4-methylbenzamide
CID 33326769

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide?
The IUPAC name of 3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide (CID 111290371) is 3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide is C/N=C(\NCCNC(=O)c1ccc(C)c(F)c1)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of 3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide?
The InChIKey is PLMUVFDNUSOFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-17-7-8-18(15-21(17)24)22(30)26-9-10-27-23(25-2)29-13-11-28(12-14-29)19-5-4-6-20(16-19)31-3/h4-8,15-16H,9-14H2,1-3H3,(H,25,27)(H,26,30).
What are the key properties of 3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide?
3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide has a molecular weight of 427.52 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 111290371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).