1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone

C23H28N4O3 — CID 55543869

IUPAC1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
SMILESO=C(CN1CCC(c2ccccc2)CC1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H28N4O3/c28-23(18-24-12-10-20(11-13-24)19-6-2-1-3-7-19)26-16-14-25(15-17-26)21-8-4-5-9-22(21)27(29)30/h1-9,20H,10-18H2
InChIKeyIFAPRFPVSHCGQP-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.12
Rot. Bonds5

About 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone

1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone (PubChem CID 55543869) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
PubChem CID55543869
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
SMILESO=C(CN1CCC(c2ccccc2)CC1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H28N4O3/c28-23(18-24-12-10-20(11-13-24)19-6-2-1-3-7-19)26-16-14-25(15-17-26)21-8-4-5-9-22(21)27(29)30/h1-9,20H,10-18H2
InChIKeyIFAPRFPVSHCGQP-UHFFFAOYSA-N
XLogP3.12
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.12
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

10-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acridin-9-one
CID 38505423
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55437125
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone;hydrochloride
CID 119681356
2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55839140
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
1-(4-phenylpiperidin-1-yl)-2-piperazin-1-ylethanone
CID 22355892
2-(4-methylpiperazin-1-yl)-1-(4-phenylpiperidin-1-yl)ethanone
CID 141171395
N-cyclopentyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 17396044
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27007991
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
1-[2-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
CID 60585036

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone (CID 55543869) is 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone is O=C(CN1CCC(c2ccccc2)CC1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone?
The InChIKey is IFAPRFPVSHCGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-23(18-24-12-10-20(11-13-24)19-6-2-1-3-7-19)26-16-14-25(15-17-26)21-8-4-5-9-22(21)27(29)30/h1-9,20H,10-18H2.
What are the key properties of 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone?
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone has a molecular weight of 408.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone is sourced from PubChem (CID 55543869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).