(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride

C14H20ClN3O4 — CID 119471629

IUPAC(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCCOc1ccc(C(=O)N2CCNCC2C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-3-21-13-5-4-11(8-12(13)17(19)20)14(18)16-7-6-15-9-10(16)2;/h4-5,8,10,15H,3,6-7,9H2,1-2H3;1H
InChIKeyWCSXVNATYSFYDZ-UHFFFAOYSA-N
MW329.78 g/mol
LogP1.85
Rot. Bonds4

About (4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride

(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119471629) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is (4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119471629
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCCOc1ccc(C(=O)N2CCNCC2C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-3-21-13-5-4-11(8-12(13)17(19)20)14(18)16-7-6-15-9-10(16)2;/h4-5,8,10,15H,3,6-7,9H2,1-2H3;1H
InChIKeyWCSXVNATYSFYDZ-UHFFFAOYSA-N
XLogP1.85
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 51.85
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

(3-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866731
(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119472409
(3,4-dipropoxyphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472994
[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471146
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119471386
4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120555572
4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid
CID 119216524
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256
(3-bromo-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705366
(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705661

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride (CID 119471629) is (4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride is CCOc1ccc(C(=O)N2CCNCC2C)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is WCSXVNATYSFYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4.ClH/c1-3-21-13-5-4-11(8-12(13)17(19)20)14(18)16-7-6-15-9-10(16)2;/h4-5,8,10,15H,3,6-7,9H2,1-2H3;1H.
What are the key properties of (4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 329.78 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119471629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).