2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride

C21H27ClN4O4 — CID 120758174

IUPAC2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride
SMILESCCc1ccc(C2CNCCN2CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1.Cl
InChIInChI=1S/C21H26N4O4.ClH/c1-3-15-4-6-16(7-5-15)20-13-22-10-11-24(20)14-21(26)23-18-9-8-17(29-2)12-19(18)25(27)28;/h4-9,12,20,22H,3,10-11,13-14H2,1-2H3,(H,23,26);1H
InChIKeyUVLLJTCIUHAVBF-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.17
Rot. Bonds7

About 2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride

2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride (PubChem CID 120758174) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride
PubChem CID120758174
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Name2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride
SMILESCCc1ccc(C2CNCCN2CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1.Cl
InChIInChI=1S/C21H26N4O4.ClH/c1-3-15-4-6-16(7-5-15)20-13-22-10-11-24(20)14-21(26)23-18-9-8-17(29-2)12-19(18)25(27)28;/h4-9,12,20,22H,3,10-11,13-14H2,1-2H3,(H,23,26);1H
InChIKeyUVLLJTCIUHAVBF-UHFFFAOYSA-N
XLogP3.17
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.17
H-Bond Donors ≤ 52
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

2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide;hydrochloride
CID 120758014
2-[2-(4-ethylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 120758267
2-(2-ethylpiperidin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46800759
N-(4-methoxy-2-nitrophenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 82017375
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120757864
2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
CID 120758156
2-(4-benzylpiperazin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2978109
2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine
CID 21331832
N-(4-ethylphenyl)-2-[2-(2-methoxyphenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120753308
2-[(2S)-2-methylpiperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 82713934
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 120757042

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride?
The IUPAC name of 2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride (CID 120758174) is 2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride is CCc1ccc(C2CNCCN2CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1.Cl.
What is the InChIKey of 2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride?
The InChIKey is UVLLJTCIUHAVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4.ClH/c1-3-15-4-6-16(7-5-15)20-13-22-10-11-24(20)14-21(26)23-18-9-8-17(29-2)12-19(18)25(27)28;/h4-9,12,20,22H,3,10-11,13-14H2,1-2H3,(H,23,26);1H.
What are the key properties of 2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride?
2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride has a molecular weight of 434.92 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 120758174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).