1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride

C21H26ClN3O3 — CID 141035647

IUPAC1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCc1ccc(C(=O)CN2CCN(C(C)c3ccc([N+](=O)[O-])cc3)CC2)cc1.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-16-3-5-19(6-4-16)21(25)15-22-11-13-23(14-12-22)17(2)18-7-9-20(10-8-18)24(26)27;/h3-10,17H,11-15H2,1-2H3;1H
InChIKeyDKPAOKJPKYOENB-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.89
Rot. Bonds6

About 1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride

1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 141035647) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID141035647
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCc1ccc(C(=O)CN2CCN(C(C)c3ccc([N+](=O)[O-])cc3)CC2)cc1.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-16-3-5-19(6-4-16)21(25)15-22-11-13-23(14-12-22)17(2)18-7-9-20(10-8-18)24(26)27;/h3-10,17H,11-15H2,1-2H3;1H
InChIKeyDKPAOKJPKYOENB-UHFFFAOYSA-N
XLogP3.89
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.89
H-Bond Donors ≤ 50
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-[4-hydroxy-1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]-1-phenylethanone
CID 67119881
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
CID 110830131
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811
N-butan-2-yl-2-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]acetamide
CID 86923612
ethane;1-(4-methylphenyl)-2-pyrrolidin-1-ylethanone
CID 156853457
2-[4-(methoxymethyl)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 63970962
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 3328297
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride (CID 141035647) is 1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride is Cc1ccc(C(=O)CN2CCN(C(C)c3ccc([N+](=O)[O-])cc3)CC2)cc1.Cl.
What is the InChIKey of 1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is DKPAOKJPKYOENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.ClH/c1-16-3-5-19(6-4-16)21(25)15-22-11-13-23(14-12-22)17(2)18-7-9-20(10-8-18)24(26)27;/h3-10,17H,11-15H2,1-2H3;1H.
What are the key properties of 1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride?
1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 141035647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).