[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone

C22H25N3O6 — CID 39570910

IUPAC[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C22H25N3O6/c1-4-31-20-14-18(25(28)29)17(13-19(20)30-3)22(27)24-11-9-23(10-12-24)21(26)16-7-5-15(2)6-8-16/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyFFSGTALRLWQRGH-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.91
Rot. Bonds6

About [4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone

[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 39570910) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is [4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID39570910
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C22H25N3O6/c1-4-31-20-14-18(25(28)29)17(13-19(20)30-3)22(27)24-11-9-23(10-12-24)21(26)16-7-5-15(2)6-8-16/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyFFSGTALRLWQRGH-UHFFFAOYSA-N
XLogP2.91
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.91
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-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55746780
(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55751741
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 55915296
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124956
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone (CID 39570910) is [4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone is CCOc1cc([N+](=O)[O-])c(C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of [4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is FFSGTALRLWQRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-4-31-20-14-18(25(28)29)17(13-19(20)30-3)22(27)24-11-9-23(10-12-24)21(26)16-7-5-15(2)6-8-16/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of [4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone?
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 427.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 39570910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).