[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone

C24H28N4O5 — CID 2939215

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)CC2)cc1
InChIInChI=1S/C24H28N4O5/c1-33-22-8-6-20(7-9-22)25-14-16-27(17-15-25)24(30)19-10-12-26(13-11-19)23(29)18-2-4-21(5-3-18)28(31)32/h2-9,19H,10-17H2,1H3
InChIKeyXRSFMEVMEGOVKV-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.80
Rot. Bonds5

About [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone (PubChem CID 2939215) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone
PubChem CID2939215
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)CC2)cc1
InChIInChI=1S/C24H28N4O5/c1-33-22-8-6-20(7-9-22)25-14-16-27(17-15-25)24(30)19-10-12-26(13-11-19)23(29)18-2-4-21(5-3-18)28(31)32/h2-9,19H,10-17H2,1H3
InChIKeyXRSFMEVMEGOVKV-UHFFFAOYSA-N
XLogP2.80
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone (CID 2939215) is [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone is COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone?
The InChIKey is XRSFMEVMEGOVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-33-22-8-6-20(7-9-22)25-14-16-27(17-15-25)24(30)19-10-12-26(13-11-19)23(29)18-2-4-21(5-3-18)28(31)32/h2-9,19H,10-17H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone has a molecular weight of 452.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrobenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 2939215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).