(E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide

C25H25ClN4 — CID 59789896

IUPAC(E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide
SMILESNC(/C=C/c1ccc(N2CCN(c3ccccc3)CC2)cc1)=N\c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN4/c26-21-9-11-22(12-10-21)28-25(27)15-8-20-6-13-24(14-7-20)30-18-16-29(17-19-30)23-4-2-1-3-5-23/h1-15H,16-19H2,(H2,27,28)/b15-8+
InChIKeyMMPNLNKSSLNDFE-OVCLIPMQSA-N
MW416.96 g/mol
LogP5.37
Rot. Bonds5

About (E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide

(E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide (PubChem CID 59789896) has the molecular formula C25H25ClN4 and a molecular weight of 416.96 g/mol. Its IUPAC name is (E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide.

Molecular Properties

Compound Name(E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide
PubChem CID59789896
Molecular FormulaC25H25ClN4
Molecular Weight416.96 g/mol
Exact Mass416.18
IUPAC Name(E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide
SMILESNC(/C=C/c1ccc(N2CCN(c3ccccc3)CC2)cc1)=N\c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN4/c26-21-9-11-22(12-10-21)28-25(27)15-8-20-6-13-24(14-7-20)30-18-16-29(17-19-30)23-4-2-1-3-5-23/h1-15H,16-19H2,(H2,27,28)/b15-8+
InChIKeyMMPNLNKSSLNDFE-OVCLIPMQSA-N
XLogP5.37
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.96
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide?
The IUPAC name of (E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide (CID 59789896) is (E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide.
What is the SMILES notation for (E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide?
The canonical SMILES for (E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide is NC(/C=C/c1ccc(N2CCN(c3ccccc3)CC2)cc1)=N\c1ccc(Cl)cc1.
What is the InChIKey of (E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide?
The InChIKey is MMPNLNKSSLNDFE-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H25ClN4/c26-21-9-11-22(12-10-21)28-25(27)15-8-20-6-13-24(14-7-20)30-18-16-29(17-19-30)23-4-2-1-3-5-23/h1-15H,16-19H2,(H2,27,28)/b15-8+.
What are the key properties of (E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide?
(E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide has a molecular weight of 416.96 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(4-chlorophenyl)-3-[4-(4-phenylpiperazin-1-yl)phenyl]prop-2-enimidamide is sourced from PubChem (CID 59789896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).