(4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone

C21H29N5O5 — CID 90561134

IUPAC(4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCn3ccnc3C(C)C)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H29N5O5/c1-15(2)20-22-5-6-24(20)10-7-23-8-11-25(12-9-23)21(27)16-13-18(30-3)19(31-4)14-17(16)26(28)29/h5-6,13-15H,7-12H2,1-4H3
InChIKeyRSXLZZVQAFZRRA-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.39
Rot. Bonds8

About (4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone

(4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone (PubChem CID 90561134) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
PubChem CID90561134
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCn3ccnc3C(C)C)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H29N5O5/c1-15(2)20-22-5-6-24(20)10-7-23-8-11-25(12-9-23)21(27)16-13-18(30-3)19(31-4)14-17(16)26(28)29/h5-6,13-15H,7-12H2,1-4H3
InChIKeyRSXLZZVQAFZRRA-UHFFFAOYSA-N
XLogP2.39
TPSA102.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.39
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'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90561101
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862283
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
CID 24563248
2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55466171
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
(4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121060494
N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide
CID 90561115
[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-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671530
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone (CID 90561134) is (4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(CCn3ccnc3C(C)C)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone?
The InChIKey is RSXLZZVQAFZRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-15(2)20-22-5-6-24(20)10-7-23-8-11-25(12-9-23)21(27)16-13-18(30-3)19(31-4)14-17(16)26(28)29/h5-6,13-15H,7-12H2,1-4H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone?
(4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone has a molecular weight of 431.49 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 90561134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).