N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide

C25H27FN4 — CID 57381089

IUPACN'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide
SMILESN/C(=N\CCc1ccc(F)cc1)c1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H27FN4/c26-22-10-6-20(7-11-22)14-15-28-25(27)21-8-12-24(13-9-21)30-18-16-29(17-19-30)23-4-2-1-3-5-23/h1-13H,14-19H2,(H2,27,28)
InChIKeyYTRLTWKLXBXMKC-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.10
Rot. Bonds6

About N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide

N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide (PubChem CID 57381089) has the molecular formula C25H27FN4 and a molecular weight of 402.52 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide
PubChem CID57381089
Molecular FormulaC25H27FN4
Molecular Weight402.52 g/mol
Exact Mass402.22
IUPAC NameN'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide
SMILESN/C(=N\CCc1ccc(F)cc1)c1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H27FN4/c26-22-10-6-20(7-11-22)14-15-28-25(27)21-8-12-24(13-9-21)30-18-16-29(17-19-30)23-4-2-1-3-5-23/h1-13H,14-19H2,(H2,27,28)
InChIKeyYTRLTWKLXBXMKC-UHFFFAOYSA-N
XLogP4.10
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide?
The IUPAC name of N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide (CID 57381089) is N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide.
What is the SMILES notation for N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide?
The canonical SMILES for N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide is N/C(=N\CCc1ccc(F)cc1)c1ccc(N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide?
The InChIKey is YTRLTWKLXBXMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4/c26-22-10-6-20(7-11-22)14-15-28-25(27)21-8-12-24(13-9-21)30-18-16-29(17-19-30)23-4-2-1-3-5-23/h1-13H,14-19H2,(H2,27,28).
What are the key properties of N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide?
N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide has a molecular weight of 402.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)ethyl]-4-(4-phenylpiperazin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 57381089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).