[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

C14H20N4O3 — CID 62171291

IUPAC[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C14H20N4O3/c1-3-15-13-5-4-11(18(20)21)10-12(13)14(19)17-8-6-16(2)7-9-17/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyVWULFGKXNJVLSC-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.41
Rot. Bonds4

About [2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 62171291) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is [2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID62171291
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C14H20N4O3/c1-3-15-13-5-4-11(18(20)21)10-12(13)14(19)17-8-6-16(2)7-9-17/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyVWULFGKXNJVLSC-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)-5-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 62171436
N-ethyl-2-(ethylamino)-5-nitrobenzamide
CID 55042507
(2-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236217
[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 115936385
[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62181229
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
CID 62184650
4-(2-hydrazinyl-5-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64694171
2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide
CID 62169195
N-cyclobutyl-2-(ethylamino)-5-nitrobenzamide
CID 62414267
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
2-(ethylamino)-N,N-bis(2-hydroxyethyl)-5-nitrobenzamide
CID 62180083
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (CID 62171291) is [2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is CCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C)CC1.
What is the InChIKey of [2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VWULFGKXNJVLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-3-15-13-5-4-11(18(20)21)10-12(13)14(19)17-8-6-16(2)7-9-17/h4-5,10,15H,3,6-9H2,1-2H3.
What are the key properties of [2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
[2-(ethylamino)-5-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)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 62171291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).