3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide

C18H21N5O3 — CID 26125820

IUPAC3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)nc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O3/c1-13-11-14(3-5-16(13)23(25)26)18(24)20-15-4-6-17(19-12-15)22-9-7-21(2)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H,20,24)
InChIKeyUSNSOIJYMLMEHE-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.30
Rot. Bonds4

About 3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide

3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide (PubChem CID 26125820) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide
PubChem CID26125820
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)nc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O3/c1-13-11-14(3-5-16(13)23(25)26)18(24)20-15-4-6-17(19-12-15)22-9-7-21(2)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H,20,24)
InChIKeyUSNSOIJYMLMEHE-UHFFFAOYSA-N
XLogP2.30
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
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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Related Compounds

4-methoxy-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrobenzamide
CID 25396889
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
3,5-dimethoxy-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 17461264
6-methoxy-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyridine-3-carboxamide
CID 26126543
N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 86673957
5-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazine-2-carboxamide
CID 30548234
ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014233
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(methylsulfinylmethyl)benzamide
CID 18153700
3-methyl-N-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014298
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-6-carboxamide
CID 136543255
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(methylsulfonylmethyl)benzamide
CID 26126263

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide (CID 26125820) is 3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)nc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide?
The InChIKey is USNSOIJYMLMEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-13-11-14(3-5-16(13)23(25)26)18(24)20-15-4-6-17(19-12-15)22-9-7-21(2)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H,20,24).
What are the key properties of 3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide?
3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide has a molecular weight of 355.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide is sourced from PubChem (CID 26125820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).