(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine

C19H22ClN4O2+ — CID 6973039

IUPAC(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine
SMILESC/C(=N\N1CC[NH+](Cc2ccccc2Cl)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN4O2/c1-15(16-6-4-7-18(13-16)24(25)26)21-23-11-9-22(10-12-23)14-17-5-2-3-8-19(17)20/h2-8,13H,9-12,14H2,1H3/p+1/b21-15+
InChIKeyXABNGEVEAXMMPW-RCCKNPSSSA-O
MW373.86 g/mol
LogP2.37
Rot. Bonds5

About (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine

(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine (PubChem CID 6973039) has the molecular formula C19H22ClN4O2+ and a molecular weight of 373.86 g/mol. Its IUPAC name is (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine.

Molecular Properties

Compound Name(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine
PubChem CID6973039
Molecular FormulaC19H22ClN4O2+
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC Name(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine
SMILESC/C(=N\N1CC[NH+](Cc2ccccc2Cl)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN4O2/c1-15(16-6-4-7-18(13-16)24(25)26)21-23-11-9-22(10-12-23)14-17-5-2-3-8-19(17)20/h2-8,13H,9-12,14H2,1H3/p+1/b21-15+
InChIKeyXABNGEVEAXMMPW-RCCKNPSSSA-O
XLogP2.37
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine
CID 7784228
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine
CID 6960710
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine
CID 7422706
N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
CID 2180308
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
1-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]-3-nitrobenzene
CID 3956299
1-[5-(1-hydroxyethyl)-4-[1-(3-nitrophenyl)ethylideneamino]-1,2,4-triazol-3-yl]ethanol
CID 5100215
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 6005779
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
CID 5343168

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine?
The IUPAC name of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine (CID 6973039) is (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine.
What is the SMILES notation for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine?
The canonical SMILES for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine is C/C(=N\N1CC[NH+](Cc2ccccc2Cl)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine?
The InChIKey is XABNGEVEAXMMPW-RCCKNPSSSA-O. The full InChI is InChI=1S/C19H21ClN4O2/c1-15(16-6-4-7-18(13-16)24(25)26)21-23-11-9-22(10-12-23)14-17-5-2-3-8-19(17)20/h2-8,13H,9-12,14H2,1H3/p+1/b21-15+.
What are the key properties of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine?
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine has a molecular weight of 373.86 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine is sourced from PubChem (CID 6973039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).