4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid

C25H25FN4O2 — CID 45106998

IUPAC4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C(=N/Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H25FN4O2/c26-21-8-12-23(13-9-21)29-14-16-30(17-15-29)25(27-18-19-4-2-1-3-5-19)28-22-10-6-20(7-11-22)24(31)32/h1-13H,14-18H2,(H,27,28)(H,31,32)
InChIKeyDMJBPKWQDQRYTP-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.31
Rot. Bonds5

About 4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid

4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid (PubChem CID 45106998) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
PubChem CID45106998
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C(=N/Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H25FN4O2/c26-21-8-12-23(13-9-21)29-14-16-30(17-15-29)25(27-18-19-4-2-1-3-5-19)28-22-10-6-20(7-11-22)24(31)32/h1-13H,14-18H2,(H,27,28)(H,31,32)
InChIKeyDMJBPKWQDQRYTP-UHFFFAOYSA-N
XLogP4.31
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
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 4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid (CID 45106998) is 4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid is O=C(O)c1ccc(N/C(=N/Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
The InChIKey is DMJBPKWQDQRYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c26-21-8-12-23(13-9-21)29-14-16-30(17-15-29)25(27-18-19-4-2-1-3-5-19)28-22-10-6-20(7-11-22)24(31)32/h1-13H,14-18H2,(H,27,28)(H,31,32).
What are the key properties of 4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid?
4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid has a molecular weight of 432.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-benzyl-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 45106998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).