2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride

C14H20ClN3O5 — CID 119577792

IUPAC2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCOc1cc(OCC(=O)N2CCNC(C)C2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O5.ClH/c1-10-8-16(6-5-15-10)14(18)9-22-11-3-4-12(17(19)20)13(7-11)21-2;/h3-4,7,10,15H,5-6,8-9H2,1-2H3;1H
InChIKeyNSMVMQDMVAFKLJ-UHFFFAOYSA-N
MW345.78 g/mol
LogP1.22
Rot. Bonds5

About 2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride

2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 119577792) has the molecular formula C14H20ClN3O5 and a molecular weight of 345.78 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID119577792
Molecular FormulaC14H20ClN3O5
Molecular Weight345.78 g/mol
Exact Mass345.11
IUPAC Name2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCOc1cc(OCC(=O)N2CCNC(C)C2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O5.ClH/c1-10-8-16(6-5-15-10)14(18)9-22-11-3-4-12(17(19)20)13(7-11)21-2;/h3-4,7,10,15H,5-6,8-9H2,1-2H3;1H
InChIKeyNSMVMQDMVAFKLJ-UHFFFAOYSA-N
XLogP1.22
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950899
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone
CID 119622892
2-(3-methoxy-4-nitrophenoxy)-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride
CID 120600849
2-(4-ethylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119576796
2-(3-methoxy-4-nitrophenoxy)-N-methyl-N-piperidin-4-ylacetamide
CID 119442293
2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81426221
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427141
2-(2,5-dimethoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119578268
2-(4-benzoylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119578085
2-(2-methoxy-4-prop-1-enylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone
CID 126785977
(3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627345

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride (CID 119577792) is 2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride is COc1cc(OCC(=O)N2CCNC(C)C2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is NSMVMQDMVAFKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5.ClH/c1-10-8-16(6-5-15-10)14(18)9-22-11-3-4-12(17(19)20)13(7-11)21-2;/h3-4,7,10,15H,5-6,8-9H2,1-2H3;1H.
What are the key properties of 2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 345.78 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119577792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).