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

C23H31N3O4 — CID 2969878

IUPAC2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H31N3O4/c1-30-19-2-3-20(21(11-19)26(28)29)24-4-6-25(7-5-24)22(27)15-23-12-16-8-17(13-23)10-18(9-16)14-23/h2-3,11,16-18H,4-10,12-15H2,1H3
InChIKeyLOEOWYNWSUKXHL-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.86
Rot. Bonds5

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

2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 2969878) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID2969878
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H31N3O4/c1-30-19-2-3-20(21(11-19)26(28)29)24-4-6-25(7-5-24)22(27)15-23-12-16-8-17(13-23)10-18(9-16)14-23/h2-3,11,16-18H,4-10,12-15H2,1H3
InChIKeyLOEOWYNWSUKXHL-UHFFFAOYSA-N
XLogP3.86
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)cyclohexanecarboxamide
CID 9847377
N-[3-[4-(4-acetylpiperazin-1-yl)butoxy]phenyl]-2-(1-adamantyl)acetamide
CID 90668283
17-(4-Methoxy-2-nitrophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2871327
(4-Fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 3511928
1-(1-Adamantyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 4880390
N-(4-methoxy-2-nitrophenyl)-1-[2-[4-(2-methylpropyl)phenyl]propanoyl]piperidine-4-carboxamide
CID 127035618
1-(2-Fluorobenzoyl)-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2969322
1-[4-(4-Methoxy-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 2968184
2-(4-methoxy-2-nitrophenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 2861209
2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2871036
1-(4-Methoxy-2-nitrophenyl)-4-(4-methylbenzoyl)piperazine
CID 2887949

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone (CID 2969878) is 2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is LOEOWYNWSUKXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-30-19-2-3-20(21(11-19)26(28)29)24-4-6-25(7-5-24)22(27)15-23-12-16-8-17(13-23)10-18(9-16)14-23/h2-3,11,16-18H,4-10,12-15H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone?
2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2969878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).