(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine

C18H19ClN4O2 — CID 6879206

IUPAC(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C18H19ClN4O2/c19-17-6-4-15(5-7-17)14-21-8-10-22(11-9-21)20-13-16-2-1-3-18(12-16)23(24)25/h1-7,12-13H,8-11,14H2/b20-13+
InChIKeyQTADTPSSBBVBQA-DEDYPNTBSA-N
MW358.83 g/mol
LogP3.40
Rot. Bonds5

About (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine

(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine (PubChem CID 6879206) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine
PubChem CID6879206
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C18H19ClN4O2/c19-17-6-4-15(5-7-17)14-21-8-10-22(11-9-21)20-13-16-2-1-3-18(12-16)23(24)25/h1-7,12-13H,8-11,14H2/b20-13+
InChIKeyQTADTPSSBBVBQA-DEDYPNTBSA-N
XLogP3.40
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine?
The IUPAC name of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine (CID 6879206) is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine is O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine?
The InChIKey is QTADTPSSBBVBQA-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-17-6-4-15(5-7-17)14-21-8-10-22(11-9-21)20-13-16-2-1-3-18(12-16)23(24)25/h1-7,12-13H,8-11,14H2/b20-13+.
What are the key properties of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine?
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine has a molecular weight of 358.83 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 6879206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).