(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride

C18H20Cl2N4O2 — CID 5343168

IUPAC(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C18H19ClN4O2.ClH/c19-18-7-2-1-5-16(18)14-21-8-10-22(11-9-21)20-13-15-4-3-6-17(12-15)23(24)25;/h1-7,12-13H,8-11,14H2;1H/b20-13+;
InChIKeyRUKKEFAYSXWWSO-UNUAAEKOSA-N
MW395.29 g/mol
LogP3.82
Rot. Bonds5

About (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride

(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride (PubChem CID 5343168) has the molecular formula C18H20Cl2N4O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride.

Molecular Properties

Compound Name(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
PubChem CID5343168
Molecular FormulaC18H20Cl2N4O2
Molecular Weight395.29 g/mol
Exact Mass394.10
IUPAC Name(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C18H19ClN4O2.ClH/c19-18-7-2-1-5-16(18)14-21-8-10-22(11-9-21)20-13-15-4-3-6-17(12-15)23(24)25;/h1-7,12-13H,8-11,14H2;1H/b20-13+;
InChIKeyRUKKEFAYSXWWSO-UNUAAEKOSA-N
XLogP3.82
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.82
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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Related Compounds

(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
CID 6509368
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 7387962
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 1110806
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-5-nitrophenyl)methanimine
CID 6879178
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-4-ylmethanimine chloride
CID 53347686
(Z)-N-(4-benzhydrylpiperazin-1-yl)-1-(3-nitrophenyl)methanimine
CID 5342991
N-(4-benzylpiperazin-1-yl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 1311667
N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
CID 781474
(E)-1-(4-tert-butylphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 5342732
(E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride
CID 45045654
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 5405984

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride?
The IUPAC name of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride (CID 5343168) is (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride.
What is the SMILES notation for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride?
The canonical SMILES for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride is Cl.O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)c1.
What is the InChIKey of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride?
The InChIKey is RUKKEFAYSXWWSO-UNUAAEKOSA-N. The full InChI is InChI=1S/C18H19ClN4O2.ClH/c19-18-7-2-1-5-16(18)14-21-8-10-22(11-9-21)20-13-15-4-3-6-17(12-15)23(24)25;/h1-7,12-13H,8-11,14H2;1H/b20-13+;.
What are the key properties of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride?
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride has a molecular weight of 395.29 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride is sourced from PubChem (CID 5343168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).