(2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide

C25H26N6O4 — CID 135839454

IUPAC(2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)cc1/N=C(NO)/C(=N/O)c1ccccc1
InChIInChI=1S/C25H26N6O4/c32-27-24(20-9-5-2-6-10-20)25(28-33)26-22-17-21(11-12-23(22)31(34)35)30-15-13-29(14-16-30)18-19-7-3-1-4-8-19/h1-12,17,32-33H,13-16,18H2,(H,26,28)/b27-24+
InChIKeyKLSMGTMRQWBUNW-SOYKGTTHSA-N
MW474.52 g/mol
LogP3.80
Rot. Bonds7

About (2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide

(2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide (PubChem CID 135839454) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is (2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide.

Molecular Properties

Compound Name(2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
PubChem CID135839454
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name(2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)cc1/N=C(NO)/C(=N/O)c1ccccc1
InChIInChI=1S/C25H26N6O4/c32-27-24(20-9-5-2-6-10-20)25(28-33)26-22-17-21(11-12-23(22)31(34)35)30-15-13-29(14-16-30)18-19-7-3-1-4-8-19/h1-12,17,32-33H,13-16,18H2,(H,26,28)/b27-24+
InChIKeyKLSMGTMRQWBUNW-SOYKGTTHSA-N
XLogP3.80
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
CID 11660675
N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide
CID 11002720
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17116356
[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2906218
2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15998527
2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide
CID 169367449
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
1-benzyl-4-(4-nitro-1H-pyrazol-5-yl)piperazine
CID 4767803
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768

Frequently Asked Questions

What is the IUPAC name of (2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide?
The IUPAC name of (2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide (CID 135839454) is (2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide.
What is the SMILES notation for (2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide?
The canonical SMILES for (2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide is O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)cc1/N=C(NO)/C(=N/O)c1ccccc1.
What is the InChIKey of (2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide?
The InChIKey is KLSMGTMRQWBUNW-SOYKGTTHSA-N. The full InChI is InChI=1S/C25H26N6O4/c32-27-24(20-9-5-2-6-10-20)25(28-33)26-22-17-21(11-12-23(22)31(34)35)30-15-13-29(14-16-30)18-19-7-3-1-4-8-19/h1-12,17,32-33H,13-16,18H2,(H,26,28)/b27-24+.
What are the key properties of (2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide?
(2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide has a molecular weight of 474.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N'-[5-(4-benzylpiperazin-1-yl)-2-nitrophenyl]-N-hydroxy-2-hydroxyimino-2-phenylethanimidamide is sourced from PubChem (CID 135839454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).