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

C18H19ClN4O2 — CID 1110806

IUPACN-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C18H19ClN4O2/c19-18-4-2-1-3-16(18)14-21-9-11-22(12-10-21)20-13-15-5-7-17(8-6-15)23(24)25/h1-8,13H,9-12,14H2
InChIKeySSSRRPSNEAAEKL-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.40
Rot. Bonds5

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

N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine (PubChem CID 1110806) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
PubChem CID1110806
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC NameN-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C18H19ClN4O2/c19-18-4-2-1-3-16(18)14-21-9-11-22(12-10-21)20-13-15-5-7-17(8-6-15)23(24)25/h1-8,13H,9-12,14H2
InChIKeySSSRRPSNEAAEKL-UHFFFAOYSA-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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Related Compounds

(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 7387962
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
CID 5343168
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
CID 6509368
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
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-4-ylmethanimine chloride
CID 53347686
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 5405984
1-(4-nitrophenyl)-N-pyrrolidin-1-ylmethanimine
CID 71401110
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-5-nitrophenyl)methanimine
CID 6879178
N-(4-benzylpiperazin-1-yl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 1311667
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483801

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine (CID 1110806) is N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine?
The InChIKey is SSSRRPSNEAAEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-18-4-2-1-3-16(18)14-21-9-11-22(12-10-21)20-13-15-5-7-17(8-6-15)23(24)25/h1-8,13H,9-12,14H2.
What are the key properties of N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine?
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-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 N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 1110806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).