(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine

C16H18ClN3O — CID 6893886

IUPAC(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine
SMILESClc1ccc(CN2CCN(/N=C/c3ccco3)CC2)cc1
InChIInChI=1S/C16H18ClN3O/c17-15-5-3-14(4-6-15)13-19-7-9-20(10-8-19)18-12-16-2-1-11-21-16/h1-6,11-12H,7-10,13H2/b18-12+
InChIKeyRXWGSSPLWHKDPQ-LDADJPATSA-N
MW303.79 g/mol
LogP3.08
Rot. Bonds4

About (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine

(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine (PubChem CID 6893886) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine
PubChem CID6893886
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine
SMILESClc1ccc(CN2CCN(/N=C/c3ccco3)CC2)cc1
InChIInChI=1S/C16H18ClN3O/c17-15-5-3-14(4-6-15)13-19-7-9-20(10-8-19)18-12-16-2-1-11-21-16/h1-6,11-12H,7-10,13H2/b18-12+
InChIKeyRXWGSSPLWHKDPQ-LDADJPATSA-N
XLogP3.08
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine?
The IUPAC name of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine (CID 6893886) is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine.
What is the SMILES notation for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine?
The canonical SMILES for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine is Clc1ccc(CN2CCN(/N=C/c3ccco3)CC2)cc1.
What is the InChIKey of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine?
The InChIKey is RXWGSSPLWHKDPQ-LDADJPATSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-15-5-3-14(4-6-15)13-19-7-9-20(10-8-19)18-12-16-2-1-11-21-16/h1-6,11-12H,7-10,13H2/b18-12+.
What are the key properties of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine?
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine has a molecular weight of 303.79 g/mol, XLogP of 3.08, 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-(furan-2-yl)methanimine is sourced from PubChem (CID 6893886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).