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

C19H22ClN3O — CID 5347867

IUPAC(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine
SMILESCOc1cccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C19H22ClN3O/c1-24-19-4-2-3-17(13-19)14-21-23-11-9-22(10-12-23)15-16-5-7-18(20)8-6-16/h2-8,13-14H,9-12,15H2,1H3/b21-14+
InChIKeyQEVLYGAVMBKXIU-KGENOOAVSA-N
MW343.86 g/mol
LogP3.50
Rot. Bonds5

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

(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine (PubChem CID 5347867) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine
PubChem CID5347867
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine
SMILESCOc1cccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C19H22ClN3O/c1-24-19-4-2-3-17(13-19)14-21-23-11-9-22(10-12-23)15-16-5-7-18(20)8-6-16/h2-8,13-14H,9-12,15H2,1H3/b21-14+
InChIKeyQEVLYGAVMBKXIU-KGENOOAVSA-N
XLogP3.50
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.50
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-(3-methoxyphenyl)methanimine?
The IUPAC name of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine (CID 5347867) is (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine?
The canonical SMILES for (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine is COc1cccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine?
The InChIKey is QEVLYGAVMBKXIU-KGENOOAVSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-24-19-4-2-3-17(13-19)14-21-23-11-9-22(10-12-23)15-16-5-7-18(20)8-6-16/h2-8,13-14H,9-12,15H2,1H3/b21-14+.
What are the key properties of (E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine?
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine has a molecular weight of 343.86 g/mol, XLogP of 3.50, 5 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-(3-methoxyphenyl)methanimine is sourced from PubChem (CID 5347867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).