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

C23H27N3O8 — CID 55904696

IUPAC(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3OC)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H27N3O8/c1-5-34-21-13-17(18(26(29)30)14-20(21)33-4)23(28)25-10-8-24(9-11-25)22(27)16-7-6-15(31-2)12-19(16)32-3/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyLGMQHBBGBDVSEA-UHFFFAOYSA-N
MW473.48 g/mol
LogP2.62
Rot. Bonds8

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

(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone (PubChem CID 55904696) has the molecular formula C23H27N3O8 and a molecular weight of 473.48 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
PubChem CID55904696
Molecular FormulaC23H27N3O8
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Name(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3OC)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H27N3O8/c1-5-34-21-13-17(18(26(29)30)14-20(21)33-4)23(28)25-10-8-24(9-11-25)22(27)16-7-6-15(31-2)12-19(16)32-3/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyLGMQHBBGBDVSEA-UHFFFAOYSA-N
XLogP2.62
TPSA120.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
(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
(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
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55746780
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
N-(2,4-dimethoxyphenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927273
3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 55915296
[(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 (2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone (CID 55904696) is (2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone is CCOc1cc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3OC)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone?
The InChIKey is LGMQHBBGBDVSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O8/c1-5-34-21-13-17(18(26(29)30)14-20(21)33-4)23(28)25-10-8-24(9-11-25)22(27)16-7-6-15(31-2)12-19(16)32-3/h6-7,12-14H,5,8-11H2,1-4H3.
What are the key properties of (2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone?
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone has a molecular weight of 473.48 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55904696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).