[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone

C20H24N4O3 — CID 2960286

IUPAC[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCCNc1cc(N2CCN(C(=O)c3ccccc3C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O3/c1-3-21-18-14-16(8-9-19(18)24(26)27)22-10-12-23(13-11-22)20(25)17-7-5-4-6-15(17)2/h4-9,14,21H,3,10-13H2,1-2H3
InChIKeyHVIQYERZEUNFJM-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.30
Rot. Bonds5

About [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone

[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone (PubChem CID 2960286) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone
PubChem CID2960286
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone
SMILESCCNc1cc(N2CCN(C(=O)c3ccccc3C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O3/c1-3-21-18-14-16(8-9-19(18)24(26)27)22-10-12-23(13-11-22)20(25)17-7-5-4-6-15(17)2/h4-9,14,21H,3,10-13H2,1-2H3
InChIKeyHVIQYERZEUNFJM-UHFFFAOYSA-N
XLogP3.30
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(Benzoylamino)-4-nitrophenyl)benzamide
CID 3655259
2-Chloro-4-fluoro-3-methyl-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 70679466
3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
[4-(3-Morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2919874
6-[4-(2-nitrophenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11329254
4-{[3-(3,5-dimethylpiperidin-1-yl)propyl]amino}-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 44422654
2-chloro-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 2965974
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methylbenzamide
CID 1132516
(4-Fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887815
3-nitro-N-(3-{4-[3-({3-nitrobenzoyl}amino)propyl]-1-piperazinyl}propyl)benzamide
CID 3628956
Nalpha-(2,4-dinitrophenyl)phenylalaninamide
CID 4658564
N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide
CID 2966170

Frequently Asked Questions

What is the IUPAC name of [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone (CID 2960286) is [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone is CCNc1cc(N2CCN(C(=O)c3ccccc3C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is HVIQYERZEUNFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-21-18-14-16(8-9-19(18)24(26)27)22-10-12-23(13-11-22)20(25)17-7-5-4-6-15(17)2/h4-9,14,21H,3,10-13H2,1-2H3.
What are the key properties of [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone?
[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 368.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 2960286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).