2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate

C19H24N6O6 — CID 45112574

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H24N6O6/c1-15-20-14-18(25(29)30)23(15)12-13-31-19(26)6-7-21-8-10-22(11-9-21)16-2-4-17(5-3-16)24(27)28/h2-5,14H,6-13H2,1H3
InChIKeyFFCGMLNKIITNDX-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.76
Rot. Bonds9

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate (PubChem CID 45112574) has the molecular formula C19H24N6O6 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate
PubChem CID45112574
Molecular FormulaC19H24N6O6
Molecular Weight432.44 g/mol
Exact Mass432.18
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H24N6O6/c1-15-20-14-18(25(29)30)23(15)12-13-31-19(26)6-7-21-8-10-22(11-9-21)16-2-4-17(5-3-16)24(27)28/h2-5,14H,6-13H2,1H3
InChIKeyFFCGMLNKIITNDX-UHFFFAOYSA-N
XLogP1.76
TPSA136.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate (CID 45112574) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate?
The InChIKey is FFCGMLNKIITNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O6/c1-15-20-14-18(25(29)30)23(15)12-13-31-19(26)6-7-21-8-10-22(11-9-21)16-2-4-17(5-3-16)24(27)28/h2-5,14H,6-13H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate has a molecular weight of 432.44 g/mol, XLogP of 1.76, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 45112574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).