(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine

C17H19ClN4 — CID 5343458

IUPAC(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine
SMILESClc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)cc1
InChIInChI=1S/C17H19ClN4/c18-17-5-3-15(4-6-17)14-21-8-10-22(11-9-21)20-13-16-2-1-7-19-12-16/h1-7,12-13H,8-11,14H2/b20-13+
InChIKeyQYXDBTHFPSCNQQ-DEDYPNTBSA-N
MW314.82 g/mol
LogP2.89
Rot. Bonds4

About (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine

(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine (PubChem CID 5343458) has the molecular formula C17H19ClN4 and a molecular weight of 314.82 g/mol. Its IUPAC name is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine.

Molecular Properties

Compound Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine
PubChem CID5343458
Molecular FormulaC17H19ClN4
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine
SMILESClc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)cc1
InChIInChI=1S/C17H19ClN4/c18-17-5-3-15(4-6-17)14-21-8-10-22(11-9-21)20-13-16-2-1-7-19-12-16/h1-7,12-13H,8-11,14H2/b20-13+
InChIKeyQYXDBTHFPSCNQQ-DEDYPNTBSA-N
XLogP2.89
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2725
CID 2725
CID 33036
CID 33036
CID 716121
CID 716121
CID 10315110
CID 10315110
CID 68168663
CID 68168663
CID 5727668
CID 5727668
CID 5727667
CID 5727667
CID 78054
CID 78054
CID 31843
CID 31843
CID 5343521
CID 5343521
CID 219326
CID 219326
CID 45262543
CID 45262543

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine?
The IUPAC name of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine (CID 5343458) is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine.
What is the SMILES notation for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine?
The canonical SMILES for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine is Clc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)cc1.
What is the InChIKey of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine?
The InChIKey is QYXDBTHFPSCNQQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H19ClN4/c18-17-5-3-15(4-6-17)14-21-8-10-22(11-9-21)20-13-16-2-1-7-19-12-16/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-pyridin-3-ylmethanimine?
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine has a molecular weight of 314.82 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-3-ylmethanimine is sourced from PubChem (CID 5343458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).