[4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone

C20H23ClN4O4 — CID 55971317

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
SMILESCOCCNc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23ClN4O4/c1-29-13-8-22-18-7-2-15(14-19(18)25(27)28)20(26)24-11-9-23(10-12-24)17-5-3-16(21)4-6-17/h2-7,14,22H,8-13H2,1H3
InChIKeySLXMQKUYNYQVGO-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.27
Rot. Bonds7

About [4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone

[4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone (PubChem CID 55971317) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
PubChem CID55971317
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
SMILESCOCCNc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23ClN4O4/c1-29-13-8-22-18-7-2-15(14-19(18)25(27)28)20(26)24-11-9-23(10-12-24)17-5-3-16(21)4-6-17/h2-7,14,22H,8-13H2,1H3
InChIKeySLXMQKUYNYQVGO-UHFFFAOYSA-N
XLogP3.27
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile
CID 24515543
N-cyclopropyl-1-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperidine-4-carboxamide
CID 55904913
1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56521404
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 2901331
[(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
[4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9254923
[4-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 55975513

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone (CID 55971317) is [4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone is COCCNc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone?
The InChIKey is SLXMQKUYNYQVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-29-13-8-22-18-7-2-15(14-19(18)25(27)28)20(26)24-11-9-23(10-12-24)17-5-3-16(21)4-6-17/h2-7,14,22H,8-13H2,1H3.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone has a molecular weight of 418.88 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 55971317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).