4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide

C13H18N4O3 — CID 82713213

IUPAC4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
SMILESC[C@H]1CNCCN1Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-9-7-15-4-5-16(9)8-11-3-2-10(13(14)18)6-12(11)17(19)20/h2-3,6,9,15H,4-5,7-8H2,1H3,(H2,14,18)/t9-/m0/s1
InChIKeyITBBFQQXBKTTCA-VIFPVBQESA-N
MW278.31 g/mol
LogP0.49
Rot. Bonds4

About 4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide

4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide (PubChem CID 82713213) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
PubChem CID82713213
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
SMILESC[C@H]1CNCCN1Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-9-7-15-4-5-16(9)8-11-3-2-10(13(14)18)6-12(11)17(19)20/h2-3,6,9,15H,4-5,7-8H2,1H3,(H2,14,18)/t9-/m0/s1
InChIKeyITBBFQQXBKTTCA-VIFPVBQESA-N
XLogP0.49
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.49
H-Bond Donors ≤ 52
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

(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine
CID 107350328
4-[[(2R)-2-methylpiperazin-1-yl]methyl]benzamide
CID 82713644
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine
CID 82761275
4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 97256310
3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide
CID 95903682
4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 124734269
4-ethyl-3-nitrobenzamide
CID 57169483
1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 114382220
1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 86924991
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide (CID 82713213) is 4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide is C[C@H]1CNCCN1Cc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide?
The InChIKey is ITBBFQQXBKTTCA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9-7-15-4-5-16(9)8-11-3-2-10(13(14)18)6-12(11)17(19)20/h2-3,6,9,15H,4-5,7-8H2,1H3,(H2,14,18)/t9-/m0/s1.
What are the key properties of 4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide?
4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 82713213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).