sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate

C44H61N10NaO11 — CID 167590551

IUPACsodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
SMILESCCOC(=O)c1cc(N2CCN(C)C[C@@H]2CC)ccc1[N+](=O)[O-].CC[C@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(=O)[O-])c1.CC[C@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(N)=O)c1.[Na+]
InChIInChI=1S/C16H23N3O4.C14H20N4O3.C14H19N3O4.Na/c1-4-12-11-17(3)8-9-18(12)13-6-7-15(19(21)22)14(10-13)16(20)23-5-2;1-3-10-9-16(2)6-7-17(10)11-4-5-13(18(20)21)12(8-11)14(15)19;1-3-10-9-15(2)6-7-16(10)11-4-5-13(17(20)21)12(8-11)14(18)19;/h6-7,10,12H,4-5,8-9,11H2,1-3H3;4-5,8,10H,3,6-7,9H2,1-2H3,(H2,15,19);4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,19);/q;;;+1/p-1/t12-;2*10-;/m000./s1
InChIKeyIJKZXAWHZIZQOY-ISEXKXLUSA-M
MW929.02 g/mol
LogP1.02
Rot. Bonds13

About sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate

sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate (PubChem CID 167590551) has the molecular formula C44H61N10NaO11 and a molecular weight of 929.02 g/mol. Its IUPAC name is sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Namesodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
PubChem CID167590551
Molecular FormulaC44H61N10NaO11
Molecular Weight929.02 g/mol
Exact Mass928.44
IUPAC Namesodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
SMILESCCOC(=O)c1cc(N2CCN(C)C[C@@H]2CC)ccc1[N+](=O)[O-].CC[C@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(=O)[O-])c1.CC[C@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(N)=O)c1.[Na+]
InChIInChI=1S/C16H23N3O4.C14H20N4O3.C14H19N3O4.Na/c1-4-12-11-17(3)8-9-18(12)13-6-7-15(19(21)22)14(10-13)16(20)23-5-2;1-3-10-9-16(2)6-7-17(10)11-4-5-13(18(20)21)12(8-11)14(15)19;1-3-10-9-15(2)6-7-16(10)11-4-5-13(17(20)21)12(8-11)14(18)19;/h6-7,10,12H,4-5,8-9,11H2,1-3H3;4-5,8,10H,3,6-7,9H2,1-2H3,(H2,15,19);4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,19);/q;;;+1/p-1/t12-;2*10-;/m000./s1
InChIKeyIJKZXAWHZIZQOY-ISEXKXLUSA-M
XLogP1.02
TPSA258.38 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.02
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate with MolForge

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Related Compounds

sodium;5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide;5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzoate;ethyl 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzoate
CID 167667941
sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
CID 171726172
5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid
CID 167590552
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628
5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide
CID 152723286
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 122058970
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 133360841

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate?
The IUPAC name of sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate (CID 167590551) is sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate.
What is the SMILES notation for sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate?
The canonical SMILES for sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate is CCOC(=O)c1cc(N2CCN(C)C[C@@H]2CC)ccc1[N+](=O)[O-].CC[C@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(=O)[O-])c1.CC[C@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(N)=O)c1.[Na+].
What is the InChIKey of sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate?
The InChIKey is IJKZXAWHZIZQOY-ISEXKXLUSA-M. The full InChI is InChI=1S/C16H23N3O4.C14H20N4O3.C14H19N3O4.Na/c1-4-12-11-17(3)8-9-18(12)13-6-7-15(19(21)22)14(10-13)16(20)23-5-2;1-3-10-9-16(2)6-7-17(10)11-4-5-13(18(20)21)12(8-11)14(15)19;1-3-10-9-15(2)6-7-16(10)11-4-5-13(17(20)21)12(8-11)14(18)19;/h6-7,10,12H,4-5,8-9,11H2,1-3H3;4-5,8,10H,3,6-7,9H2,1-2H3,(H2,15,19);4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,19);/q;;;+1/p-1/t12-;2*10-;/m000./s1.
What are the key properties of sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate?
sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate has a molecular weight of 929.02 g/mol, XLogP of 1.02, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzamide;5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 167590551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).