1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone

C21H25N5O5 — CID 56521404

IUPAC1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESCOCCNc1ccc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N5O5/c1-31-13-8-23-18-6-5-16(14-19(18)26(29)30)21(28)25-11-9-24(10-12-25)20(27)15-17-4-2-3-7-22-17/h2-7,14,23H,8-13,15H2,1H3
InChIKeyCQRNBTPXJICJJM-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.58
Rot. Bonds8

About 1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone

1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 56521404) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
PubChem CID56521404
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESCOCCNc1ccc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N5O5/c1-31-13-8-23-18-6-5-16(14-19(18)26(29)30)21(28)25-11-9-24(10-12-25)20(27)15-17-4-2-3-7-22-17/h2-7,14,23H,8-13,15H2,1H3
InChIKeyCQRNBTPXJICJJM-UHFFFAOYSA-N
XLogP1.58
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55879029
[4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 55975513
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55971317
N-cyclopropyl-1-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperidine-4-carboxamide
CID 55904913
4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile
CID 24515543
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790800
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 9489586
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone
CID 4523167
1-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 75431404

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone (CID 56521404) is 1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone is COCCNc1ccc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is CQRNBTPXJICJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-31-13-8-23-18-6-5-16(14-19(18)26(29)30)21(28)25-11-9-24(10-12-25)20(27)15-17-4-2-3-7-22-17/h2-7,14,23H,8-13,15H2,1H3.
What are the key properties of 1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone?
1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 427.46 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 56521404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).