1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone

C19H29FN5O3+ — CID 7462498

IUPAC1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC[NH+]1CCN(c2cc(N3CCN(C(C)=O)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C19H28FN5O3/c1-4-21-5-7-22(8-6-21)17-12-18(19(25(27)28)11-16(17)20)23-9-10-24(15(3)26)14(2)13-23/h11-12,14H,4-10,13H2,1-3H3/p+1/t14-/m0/s1
InChIKeyKZDAAQBDGCDWCN-AWEZNQCLSA-O
MW394.47 g/mol
LogP0.52
Rot. Bonds4

About 1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone

1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 7462498) has the molecular formula C19H29FN5O3+ and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone
PubChem CID7462498
Molecular FormulaC19H29FN5O3+
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC Name1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC[NH+]1CCN(c2cc(N3CCN(C(C)=O)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C19H28FN5O3/c1-4-21-5-7-22(8-6-21)17-12-18(19(25(27)28)11-16(17)20)23-9-10-24(15(3)26)14(2)13-23/h11-12,14H,4-10,13H2,1-3H3/p+1/t14-/m0/s1
InChIKeyKZDAAQBDGCDWCN-AWEZNQCLSA-O
XLogP0.52
TPSA74.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
CID 5294976
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 2963002
1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 7414444
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 7325020
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one
CID 7324998
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
CID 104699587
[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7283234
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2948583
4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377374

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone (CID 7462498) is 1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone is CC[NH+]1CCN(c2cc(N3CCN(C(C)=O)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is KZDAAQBDGCDWCN-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H28FN5O3/c1-4-21-5-7-22(8-6-21)17-12-18(19(25(27)28)11-16(17)20)23-9-10-24(15(3)26)14(2)13-23/h11-12,14H,4-10,13H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone?
1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 394.47 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 7462498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).