3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide

C25H28FN5O2 — CID 111164997

IUPAC3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN5O2/c1-27-25(31-13-11-30(12-14-31)22-9-7-21(26)8-10-22)29-17-19-4-2-5-20(16-19)24(32)28-18-23-6-3-15-33-23/h2-10,15-16H,11-14,17-18H2,1H3,(H,27,29)(H,28,32)
InChIKeyJLNMXVVMDCLJJB-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.25
Rot. Bonds6

About 3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide

3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 111164997) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID111164997
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN5O2/c1-27-25(31-13-11-30(12-14-31)22-9-7-21(26)8-10-22)29-17-19-4-2-5-20(16-19)24(32)28-18-23-6-3-15-33-23/h2-10,15-16H,11-14,17-18H2,1H3,(H,27,29)(H,28,32)
InChIKeyJLNMXVVMDCLJJB-UHFFFAOYSA-N
XLogP3.25
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.25
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

4-(4-fluorophenyl)-N-(furan-2-ylmethyl)-N'-methylpiperazine-1-carboximidamide
CID 111165687
3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110946606
N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111723923
N-tert-butyl-3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 110961855
N-ethyl-4-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111165797
4-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165661
N-[(3-fluorophenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962144
N-[3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111165653
N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111234096
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109187509
N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111148424
N-(furan-2-ylmethyl)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 46055949

Frequently Asked Questions

What is the IUPAC name of 3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide (CID 111164997) is 3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide is C/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is JLNMXVVMDCLJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-27-25(31-13-11-30(12-14-31)22-9-7-21(26)8-10-22)29-17-19-4-2-5-20(16-19)24(32)28-18-23-6-3-15-33-23/h2-10,15-16H,11-14,17-18H2,1H3,(H,27,29)(H,28,32).
What are the key properties of 3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?
3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 449.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 111164997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).