methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate

C21H25N3O4 — CID 1482211

IUPACmethyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2c(C)cccc2C)CC1
InChIInChI=1S/C21H25N3O4/c1-15-6-4-7-16(2)20(15)23-12-10-22(11-13-23)14-18-17(21(25)28-3)8-5-9-19(18)24(26)27/h4-9H,10-14H2,1-3H3
InChIKeyGECZCJFICUIMSI-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.32
Rot. Bonds5

About methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate

methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate (PubChem CID 1482211) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate
PubChem CID1482211
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namemethyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2c(C)cccc2C)CC1
InChIInChI=1S/C21H25N3O4/c1-15-6-4-7-16(2)20(15)23-12-10-22(11-13-23)14-18-17(21(25)28-3)8-5-9-19(18)24(26)27/h4-9H,10-14H2,1-3H3
InChIKeyGECZCJFICUIMSI-UHFFFAOYSA-N
XLogP3.32
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate?
The IUPAC name of methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate (CID 1482211) is methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2c(C)cccc2C)CC1.
What is the InChIKey of methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate?
The InChIKey is GECZCJFICUIMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-6-4-7-16(2)20(15)23-12-10-22(11-13-23)14-18-17(21(25)28-3)8-5-9-19(18)24(26)27/h4-9H,10-14H2,1-3H3.
What are the key properties of methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate?
methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate has a molecular weight of 383.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-yl]methyl]-3-nitrobenzoate is sourced from PubChem (CID 1482211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).