(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone

C21H21Cl2N3O6 — CID 55751741

IUPAC(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3Cl)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H21Cl2N3O6/c1-3-32-18-11-14(16(26(29)30)12-17(18)31-2)21(28)25-9-7-24(8-10-25)20(27)13-5-4-6-15(22)19(13)23/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyOXZMWDXKZMMVEN-UHFFFAOYSA-N
MW482.32 g/mol
LogP3.91
Rot. Bonds6

About (2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone

(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone (PubChem CID 55751741) has the molecular formula C21H21Cl2N3O6 and a molecular weight of 482.32 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
PubChem CID55751741
Molecular FormulaC21H21Cl2N3O6
Molecular Weight482.32 g/mol
Exact Mass481.08
IUPAC Name(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3Cl)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H21Cl2N3O6/c1-3-32-18-11-14(16(26(29)30)12-17(18)31-2)21(28)25-9-7-24(8-10-25)20(27)13-5-4-6-15(22)19(13)23/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyOXZMWDXKZMMVEN-UHFFFAOYSA-N
XLogP3.91
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 53.91
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

[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55746780
(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
N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 55813064
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
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

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone (CID 55751741) is (2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone is CCOc1cc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3Cl)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone?
The InChIKey is OXZMWDXKZMMVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O6/c1-3-32-18-11-14(16(26(29)30)12-17(18)31-2)21(28)25-9-7-24(8-10-25)20(27)13-5-4-6-15(22)19(13)23/h4-6,11-12H,3,7-10H2,1-2H3.
What are the key properties of (2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone?
(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone has a molecular weight of 482.32 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55751741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).