ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate

C20H30FN5O4 — CID 2962999

IUPACethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(N3CCN(CC)CC3)c(F)cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C20H30FN5O4/c1-4-22-6-8-23(9-7-22)17-13-18(19(26(28)29)12-16(17)21)24-10-11-25(15(3)14-24)20(27)30-5-2/h12-13,15H,4-11,14H2,1-3H3
InChIKeyVILROXNCRXPOMD-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.54
Rot. Bonds5

About ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate

ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate (PubChem CID 2962999) has the molecular formula C20H30FN5O4 and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate
PubChem CID2962999
Molecular FormulaC20H30FN5O4
Molecular Weight423.49 g/mol
Exact Mass423.23
IUPAC Nameethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(N3CCN(CC)CC3)c(F)cc2[N+](=O)[O-])CC1C
InChIInChI=1S/C20H30FN5O4/c1-4-22-6-8-23(9-7-22)17-13-18(19(26(28)29)12-16(17)21)24-10-11-25(15(3)14-24)20(27)30-5-2/h12-13,15H,4-11,14H2,1-3H3
InChIKeyVILROXNCRXPOMD-UHFFFAOYSA-N
XLogP2.54
TPSA82.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.54
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

1,4-Dimethyl-6-(4-morpholinyl)-7-nitro-1,4-dihydro-2,3-quinoxalinedione
CID 2992790
1-Acetyl-4-[4-fluoro-2-nitro-5-(1-pyrrolidinyl)phenyl]piperazine
CID 2881411
4-[2-Fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]morpholine
CID 2914400
Cambridge id 5931444
CID 2877190
Cambridge id 5931857
CID 2877232
Ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate
CID 2877180
1-{4-[4-Fluoro-2-nitro-5-(piperidin-1-yl)phenyl]piperazin-1-yl}propan-1-one
CID 2877295
1-{4-[4-Fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl}propan-1-one
CID 2877494
1-(4-[4-Fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl)ethan-1-one
CID 3396000
1-[4-Fluoro-5-(4-methyl-1-piperazinyl)-2-nitrophenyl]-4-propionylpiperazine
CID 2899456
4-[4-Fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]morpholine
CID 2913960
Ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate
CID 2916355

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate (CID 2962999) is ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(N3CCN(CC)CC3)c(F)cc2[N+](=O)[O-])CC1C.
What is the InChIKey of ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is VILROXNCRXPOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O4/c1-4-22-6-8-23(9-7-22)17-13-18(19(26(28)29)12-16(17)21)24-10-11-25(15(3)14-24)20(27)30-5-2/h12-13,15H,4-11,14H2,1-3H3.
What are the key properties of ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate?
ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 2962999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).