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

C22H25FN4O5 — CID 55879029

IUPAC[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
SMILESCOCCNc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25FN4O5/c1-15-3-4-16(13-18(15)23)21(28)25-8-10-26(11-9-25)22(29)17-5-6-19(24-7-12-32-2)20(14-17)27(30)31/h3-6,13-14,24H,7-12H2,1-2H3
InChIKeyCVFVRVRCIJJZHO-UHFFFAOYSA-N
MW444.46 g/mol
LogP2.70
Rot. Bonds7

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

[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone (PubChem CID 55879029) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
PubChem CID55879029
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
SMILESCOCCNc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25FN4O5/c1-15-3-4-16(13-18(15)23)21(28)25-8-10-26(11-9-25)22(29)17-5-6-19(24-7-12-32-2)20(14-17)27(30)31/h3-6,13-14,24H,7-12H2,1-2H3
InChIKeyCVFVRVRCIJJZHO-UHFFFAOYSA-N
XLogP2.70
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.70
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-(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
1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56521404
4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile
CID 24515543
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 55840918
N-(5-fluoro-2-methylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 26721757
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
[(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-(2-methoxyethylamino)-3-nitrophenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 55975513
N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide
CID 31666263
4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
CID 103591637

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone?
The IUPAC name of [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone (CID 55879029) is [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone?
The canonical SMILES for [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone is COCCNc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone?
The InChIKey is CVFVRVRCIJJZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-15-3-4-16(13-18(15)23)21(28)25-8-10-26(11-9-25)22(29)17-5-6-19(24-7-12-32-2)20(14-17)27(30)31/h3-6,13-14,24H,7-12H2,1-2H3.
What are the key properties of [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone?
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone has a molecular weight of 444.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 55879029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).