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

C14H20N4O3 — CID 115936385

IUPAC[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCNc1c(C(=O)N2CCN(C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-3-15-13-11(5-4-6-12(13)18(20)21)14(19)17-9-7-16(2)8-10-17/h4-6,15H,3,7-10H2,1-2H3
InChIKeyAHMMAJVLOQYCAX-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.41
Rot. Bonds4

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

[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 115936385) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is [2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID115936385
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCNc1c(C(=O)N2CCN(C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-3-15-13-11(5-4-6-12(13)18(20)21)14(19)17-9-7-16(2)8-10-17/h4-6,15H,3,7-10H2,1-2H3
InChIKeyAHMMAJVLOQYCAX-UHFFFAOYSA-N
XLogP1.41
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.41
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

[2-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 115936436
(2-hydrazinyl-3-nitrophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 115936951
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936545
N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide
CID 112580548
[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62171291
2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 115936515
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936544
(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 115548225
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (CID 115936385) is [2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is CCNc1c(C(=O)N2CCN(C)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is AHMMAJVLOQYCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-3-15-13-11(5-4-6-12(13)18(20)21)14(19)17-9-7-16(2)8-10-17/h4-6,15H,3,7-10H2,1-2H3.
What are the key properties of [2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 292.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 115936385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).