4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde

C19H22N4O3 — CID 175361859

IUPAC4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde
SMILESCC(Nc1ccccc1N1CCN(C=O)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O3/c1-15(16-6-2-4-8-18(16)23(25)26)20-17-7-3-5-9-19(17)22-12-10-21(14-24)11-13-22/h2-9,14-15,20H,10-13H2,1H3
InChIKeyIXSCFNGVIJTRNF-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.05
Rot. Bonds6

About 4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde

4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde (PubChem CID 175361859) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde
PubChem CID175361859
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde
SMILESCC(Nc1ccccc1N1CCN(C=O)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O3/c1-15(16-6-2-4-8-18(16)23(25)26)20-17-7-3-5-9-19(17)22-12-10-21(14-24)11-13-22/h2-9,14-15,20H,10-13H2,1H3
InChIKeyIXSCFNGVIJTRNF-UHFFFAOYSA-N
XLogP3.05
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-[1-(2-nitrophenyl)ethylamino]benzoic acid
CID 43139514
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 24506735
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
2-fluoro-5-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43147672
2-ethoxy-N-[1-(2-nitrophenyl)ethyl]pyridin-3-amine
CID 43706375
2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 60641587
2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719701
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
2-chloro-4-fluoro-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43150386
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 2960558
1-methyl-N-[1-(2-nitrophenyl)ethyl]pyrazol-3-amine
CID 60808344
4-methoxy-2-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 62867174

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde (CID 175361859) is 4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde is CC(Nc1ccccc1N1CCN(C=O)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde?
The InChIKey is IXSCFNGVIJTRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-15(16-6-2-4-8-18(16)23(25)26)20-17-7-3-5-9-19(17)22-12-10-21(14-24)11-13-22/h2-9,14-15,20H,10-13H2,1H3.
What are the key properties of 4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde?
4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde has a molecular weight of 354.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 175361859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).