methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate

C14H19N3O4 — CID 3137785

IUPACmethyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1
InChIInChI=1S/C14H19N3O4/c1-3-15-6-8-16(9-7-15)13-5-4-11(17(19)20)10-12(13)14(18)21-2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyOJDMYZGKJSNIAY-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.52
Rot. Bonds4

About methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate

methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate (PubChem CID 3137785) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
PubChem CID3137785
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1
InChIInChI=1S/C14H19N3O4/c1-3-15-6-8-16(9-7-15)13-5-4-11(17(19)20)10-12(13)14(18)21-2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyOJDMYZGKJSNIAY-UHFFFAOYSA-N
XLogP1.52
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25344150
methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25337168
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
CID 36597297
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837320
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine
CID 158670108
methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate
CID 36514027

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate?
The IUPAC name of methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate (CID 3137785) is methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate is CCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1.
What is the InChIKey of methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate?
The InChIKey is OJDMYZGKJSNIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-15-6-8-16(9-7-15)13-5-4-11(17(19)20)10-12(13)14(18)21-2/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate?
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate has a molecular weight of 293.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate is sourced from PubChem (CID 3137785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).