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

C41H55N10NaO11 — CID 167667941

IUPACsodium;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
SMILESCCOC(=O)c1cc(N2CCN(C)C[C@H]2C)ccc1[N+](=O)[O-].C[C@@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(=O)[O-])c1.C[C@@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(N)=O)c1.[Na+]
InChIInChI=1S/C15H21N3O4.C13H18N4O3.C13H17N3O4.Na/c1-4-22-15(19)13-9-12(5-6-14(13)18(20)21)17-8-7-16(3)10-11(17)2;1-9-8-15(2)5-6-16(9)10-3-4-12(17(19)20)11(7-10)13(14)18;1-9-8-14(2)5-6-15(9)10-3-4-12(16(19)20)11(7-10)13(17)18;/h5-6,9,11H,4,7-8,10H2,1-3H3;3-4,7,9H,5-6,8H2,1-2H3,(H2,14,18);3-4,7,9H,5-6,8H2,1-2H3,(H,17,18);/q;;;+1/p-1/t11-;2*9-;/m111./s1
InChIKeySXICBRAMYMMFKT-BKCWAYTCSA-M
MW886.94 g/mol
LogP-0.15
Rot. Bonds10

About 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

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 (PubChem CID 167667941) has the molecular formula C41H55N10NaO11 and a molecular weight of 886.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID167667941
Molecular FormulaC41H55N10NaO11
Molecular Weight886.94 g/mol
Exact Mass886.39
IUPAC Namesodium;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
SMILESCCOC(=O)c1cc(N2CCN(C)C[C@H]2C)ccc1[N+](=O)[O-].C[C@@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(=O)[O-])c1.C[C@@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(N)=O)c1.[Na+]
InChIInChI=1S/C15H21N3O4.C13H18N4O3.C13H17N3O4.Na/c1-4-22-15(19)13-9-12(5-6-14(13)18(20)21)17-8-7-16(3)10-11(17)2;1-9-8-15(2)5-6-16(9)10-3-4-12(17(19)20)11(7-10)13(14)18;1-9-8-14(2)5-6-15(9)10-3-4-12(16(19)20)11(7-10)13(17)18;/h5-6,9,11H,4,7-8,10H2,1-3H3;3-4,7,9H,5-6,8H2,1-2H3,(H2,14,18);3-4,7,9H,5-6,8H2,1-2H3,(H,17,18);/q;;;+1/p-1/t11-;2*9-;/m111./s1
InChIKeySXICBRAMYMMFKT-BKCWAYTCSA-M
XLogP-0.15
TPSA258.38 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.94
LogP ≤ 5-0.15
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;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 with MolForge

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Related Compounds

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
5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide
CID 152723286
sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
CID 171726172
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628
1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 122058970
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
5-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid
CID 167590552
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde
CID 114087226
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cc(N2CCN(C)C[C@H]2C)ccc1[N+](=O)[O-].C[C@@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(=O)[O-])c1.C[C@@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(N)=O)c1.[Na+].
What is the InChIKey of 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?
The InChIKey is SXICBRAMYMMFKT-BKCWAYTCSA-M. The full InChI is InChI=1S/C15H21N3O4.C13H18N4O3.C13H17N3O4.Na/c1-4-22-15(19)13-9-12(5-6-14(13)18(20)21)17-8-7-16(3)10-11(17)2;1-9-8-15(2)5-6-16(9)10-3-4-12(17(19)20)11(7-10)13(14)18;1-9-8-14(2)5-6-15(9)10-3-4-12(16(19)20)11(7-10)13(17)18;/h5-6,9,11H,4,7-8,10H2,1-3H3;3-4,7,9H,5-6,8H2,1-2H3,(H2,14,18);3-4,7,9H,5-6,8H2,1-2H3,(H,17,18);/q;;;+1/p-1/t11-;2*9-;/m111./s1.
What are the key properties of 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?
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 has a molecular weight of 886.94 g/mol, XLogP of -0.15, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167667941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).