[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone

C22H28FN5O4 — CID 2963002

IUPAC[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESCCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)C(C)C3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C22H28FN5O4/c1-3-24-6-8-25(9-7-24)18-14-19(20(28(30)31)13-17(18)23)26-10-11-27(16(2)15-26)22(29)21-5-4-12-32-21/h4-5,12-14,16H,3,6-11,15H2,1-2H3
InChIKeyDWXPBZVQVPRFDQ-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.82
Rot. Bonds5

About [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone

[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 2963002) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
PubChem CID2963002
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Name[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESCCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)C(C)C3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C22H28FN5O4/c1-3-24-6-8-25(9-7-24)18-14-19(20(28(30)31)13-17(18)23)26-10-11-27(16(2)15-26)22(29)21-5-4-12-32-21/h4-5,12-14,16H,3,6-11,15H2,1-2H3
InChIKeyDWXPBZVQVPRFDQ-UHFFFAOYSA-N
XLogP2.82
TPSA86.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2948583
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
CID 5294976
1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone
CID 7462498
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 7414444
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
furan-2-yl-(2-methylaziridin-1-yl)methanone
CID 71425455
1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 7428699
[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7283234
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
furan-2-yl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436195
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone (CID 2963002) is [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone is CCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)C(C)C3)c([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is DWXPBZVQVPRFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-3-24-6-8-25(9-7-24)18-14-19(20(28(30)31)13-17(18)23)26-10-11-27(16(2)15-26)22(29)21-5-4-12-32-21/h4-5,12-14,16H,3,6-11,15H2,1-2H3.
What are the key properties of [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone?
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 445.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 2963002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).