4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide

C26H26FN5 — CID 16719474

IUPAC4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide
SMILESN#Cc1ccc(N/C(=N/Cc2ccc(F)cc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H26FN5/c27-24-10-6-22(7-11-24)19-29-26(30-25-12-8-21(18-28)9-13-25)32-16-14-31(15-17-32)20-23-4-2-1-3-5-23/h1-13H,14-17,19-20H2,(H,29,30)
InChIKeyRAXCNRYVAMZHKE-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.48
Rot. Bonds5

About 4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide

4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 16719474) has the molecular formula C26H26FN5 and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide
PubChem CID16719474
Molecular FormulaC26H26FN5
Molecular Weight427.53 g/mol
Exact Mass427.22
IUPAC Name4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide
SMILESN#Cc1ccc(N/C(=N/Cc2ccc(F)cc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H26FN5/c27-24-10-6-22(7-11-24)19-29-26(30-25-12-8-21(18-28)9-13-25)32-16-14-31(15-17-32)20-23-4-2-1-3-5-23/h1-13H,14-17,19-20H2,(H,29,30)
InChIKeyRAXCNRYVAMZHKE-UHFFFAOYSA-N
XLogP4.48
TPSA54.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[2-(4-fluorophenyl)ethyl]-N-phenyl-4,5-dihydroimidazol-2-amine
CID 25102532
1-[2-(3-fluorophenyl)ethyl]-N-phenyl-4,5-dihydroimidazol-2-amine
CID 25102570
[(5S)-1-[2-(3-fluorophenyl)ethyl]-5-isobutyl-2-imidazolin-2-yl]-phenyl-amine
CID 42601152
N-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-N''-phenyl-guanidine
CID 10246417
[(5S)-1-[2-(3-fluorophenyl)ethyl]-5-methyl-2-imidazolin-2-yl]-phenyl-amine
CID 25102527
(5S)-1-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-N-phenyl-4,5-dihydroimidazol-2-amine
CID 25102722
(5S)-5-benzyl-N-phenyl-1-(4-phenylbutyl)-4,5-dihydroimidazol-2-amine
CID 25102762
4-(4-Fluorophenyl)-6-hydroxy-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
CID 135430604
4-[[4-Amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 145983731
Urea, N'-(4-cyanophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1-piperidinyl]propyl]-N-phenyl-
CID 3008336
(5S)-1-[2-(4-fluorophenyl)ethyl]-5-methyl-N-phenyl-4,5-dihydroimidazol-2-amine
CID 25102534
N-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzamidine
CID 57381089

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide (CID 16719474) is 4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide is N#Cc1ccc(N/C(=N/Cc2ccc(F)cc2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is RAXCNRYVAMZHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5/c27-24-10-6-22(7-11-24)19-29-26(30-25-12-8-21(18-28)9-13-25)32-16-14-31(15-17-32)20-23-4-2-1-3-5-23/h1-13H,14-17,19-20H2,(H,29,30).
What are the key properties of 4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide?
4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 427.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4-cyanophenyl)-N'-[(4-fluorophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 16719474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).