5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide

C13H18N4O3 — CID 152723286

IUPAC5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide
SMILESC[C@@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(N)=O)c1
InChIInChI=1S/C13H18N4O3/c1-9-8-15(2)5-6-16(9)10-3-4-12(17(19)20)11(7-10)13(14)18/h3-4,7,9H,5-6,8H2,1-2H3,(H2,14,18)/t9-/m1/s1
InChIKeyZWBKIALHYHJUMW-SECBINFHSA-N
MW278.31 g/mol
LogP0.83
Rot. Bonds3

About 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide

5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide (PubChem CID 152723286) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide
PubChem CID152723286
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide
SMILESC[C@@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(N)=O)c1
InChIInChI=1S/C13H18N4O3/c1-9-8-15(2)5-6-16(9)10-3-4-12(17(19)20)11(7-10)13(14)18/h3-4,7,9H,5-6,8H2,1-2H3,(H2,14,18)/t9-/m1/s1
InChIKeyZWBKIALHYHJUMW-SECBINFHSA-N
XLogP0.83
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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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
5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde
CID 114087226
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-[(2S)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoic acid
CID 167590552
sodium 5-[(2R)-2-ethyl-4-methylpiperazin-1-yl]-2-nitrobenzoate
CID 171726172
2-nitro-5-thiomorpholin-4-ylbenzamide
CID 150818863
5-(4-cyclopropylpiperazin-1-yl)-2-nitrobenzamide
CID 151253767
1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate
CID 7062297
1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
CID 104613687

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide?
The IUPAC name of 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide (CID 152723286) is 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide?
The canonical SMILES for 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide is C[C@@H]1CN(C)CCN1c1ccc([N+](=O)[O-])c(C(N)=O)c1.
What is the InChIKey of 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide?
The InChIKey is ZWBKIALHYHJUMW-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9-8-15(2)5-6-16(9)10-3-4-12(17(19)20)11(7-10)13(14)18/h3-4,7,9H,5-6,8H2,1-2H3,(H2,14,18)/t9-/m1/s1.
What are the key properties of 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide?
5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide is sourced from PubChem (CID 152723286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).