1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone

C24H27ClN4O5 — CID 55635325

IUPAC1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCC(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C24H27ClN4O5/c25-19-6-7-21(22(16-19)29(32)33)26-12-14-28(15-13-26)24(31)18-8-10-27(11-9-18)23(30)17-34-20-4-2-1-3-5-20/h1-7,16,18H,8-15,17H2
InChIKeyZRGAXQYXJCDGGX-UHFFFAOYSA-N
MW486.96 g/mol
LogP3.21
Rot. Bonds6

About 1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone

1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 55635325) has the molecular formula C24H27ClN4O5 and a molecular weight of 486.96 g/mol. Its IUPAC name is 1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID55635325
Molecular FormulaC24H27ClN4O5
Molecular Weight486.96 g/mol
Exact Mass486.17
IUPAC Name1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCC(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C24H27ClN4O5/c25-19-6-7-21(22(16-19)29(32)33)26-12-14-28(15-13-26)24(31)18-8-10-27(11-9-18)23(30)17-34-20-4-2-1-3-5-20/h1-7,16,18H,8-15,17H2
InChIKeyZRGAXQYXJCDGGX-UHFFFAOYSA-N
XLogP3.21
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.21
H-Bond Donors ≤ 50
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

1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
CID 17110312
1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806
2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26660063
1-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 119166473
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46608136
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate
CID 9080723
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9199982
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 31611260
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone (CID 55635325) is 1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCC(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of 1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is ZRGAXQYXJCDGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5/c25-19-6-7-21(22(16-19)29(32)33)26-12-14-28(15-13-26)24(31)18-8-10-27(11-9-18)23(30)17-34-20-4-2-1-3-5-20/h1-7,16,18H,8-15,17H2.
What are the key properties of 1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone?
1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 486.96 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 55635325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).