3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

C20H24N4O3 — CID 127045996

IUPAC3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
SMILESCc1cc(C)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C20H24N4O3/c1-14-10-15(2)12-16(11-14)20(25)21-18-13-17(24(26)27)4-5-19(18)23-8-6-22(3)7-9-23/h4-5,10-13H,6-9H2,1-3H3,(H,21,25)
InChIKeyGJFKROIMAOLXMH-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.22
Rot. Bonds4

About 3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (PubChem CID 127045996) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
PubChem CID127045996
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
SMILESCc1cc(C)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C20H24N4O3/c1-14-10-15(2)12-16(11-14)20(25)21-18-13-17(24(26)27)4-5-19(18)23-8-6-22(3)7-9-23/h4-5,10-13H,6-9H2,1-3H3,(H,21,25)
InChIKeyGJFKROIMAOLXMH-UHFFFAOYSA-N
XLogP3.22
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2-(Benzoylamino)-4-nitrophenyl)benzamide
CID 3655259
2'-Nitrobenzanilide
CID 69769
2-Chloro-4-fluoro-3-methyl-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 70679466
N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 723431
3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
[4-(3-Morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2919874
N-(3-fluoro-4-methylphenyl)-4-{[3-(4-methylpiperidin-1-yl)propyl]amino}-3-nitrobenzamide
CID 16194192
4-{[3-(3,5-dimethylpiperidin-1-yl)propyl]amino}-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 44422654
N-[4-(diethylamino)phenyl]-2-nitrobenzamide
CID 675939
2-chloro-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 2965974
N-[4-(4-acetylpiperazin-1-yl)phenyl]benzamide
CID 843001
4-Methyl-N-[3-(2-piperidin-1-yl-acetylamino)-phenyl]-benzamide
CID 6486838

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The IUPAC name of 3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (CID 127045996) is 3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide is Cc1cc(C)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1.
What is the InChIKey of 3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The InChIKey is GJFKROIMAOLXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14-10-15(2)12-16(11-14)20(25)21-18-13-17(24(26)27)4-5-19(18)23-8-6-22(3)7-9-23/h4-5,10-13H,6-9H2,1-3H3,(H,21,25).
What are the key properties of 3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide has a molecular weight of 368.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide is sourced from PubChem (CID 127045996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).