2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

C20H28N4O5 — CID 55564135

IUPAC2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(C(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O5/c1-15-5-3-4-8-23(15)19(25)14-21-9-11-22(12-10-21)20(26)16-6-7-18(29-2)17(13-16)24(27)28/h6-7,13,15H,3-5,8-12,14H2,1-2H3
InChIKeySKFCMJFCIJDBBV-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.76
Rot. Bonds5

About 2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone

2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 55564135) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID55564135
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(C(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O5/c1-15-5-3-4-8-23(15)19(25)14-21-9-11-22(12-10-21)20(26)16-6-7-18(29-2)17(13-16)24(27)28/h6-7,13,15H,3-5,8-12,14H2,1-2H3
InChIKeySKFCMJFCIJDBBV-UHFFFAOYSA-N
XLogP1.76
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.76
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

2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55774347
[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80662603
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55544127
4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 42949556
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7353856
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 19327568
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55563969
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
N-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]acetamide
CID 49348710
[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8933055

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone (CID 55564135) is 2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone is COc1ccc(C(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is SKFCMJFCIJDBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-15-5-3-4-8-23(15)19(25)14-21-9-11-22(12-10-21)20(26)16-6-7-18(29-2)17(13-16)24(27)28/h6-7,13,15H,3-5,8-12,14H2,1-2H3.
What are the key properties of 2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 404.47 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 55564135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).