N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide

C18H19N5O5 — CID 86673957

IUPACN-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C18H19N5O5/c1-20-8-10-21(11-9-20)15-5-2-13(3-6-15)18(24)19-14-4-7-16(22(25)26)17(12-14)23(27)28/h2-7,12H,8-11H2,1H3,(H,19,24)
InChIKeyVTMRGRJEKTVXLV-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.51
Rot. Bonds5

About N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide

N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 86673957) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID86673957
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC NameN-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C18H19N5O5/c1-20-8-10-21(11-9-20)15-5-2-13(3-6-15)18(24)19-14-4-7-16(22(25)26)17(12-14)23(27)28/h2-7,12H,8-11H2,1H3,(H,19,24)
InChIKeyVTMRGRJEKTVXLV-UHFFFAOYSA-N
XLogP2.51
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
N-(3,4-dinitrophenyl)-4-hydroxybenzamide
CID 86673990
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
2,3,4-trifluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitrobenzamide
CID 110317093
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
3-methyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-nitrobenzamide
CID 26125820
4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 142713208
4-methyl-3,5-dinitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 19174938
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide (CID 86673957) is N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is VTMRGRJEKTVXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-20-8-10-21(11-9-20)15-5-2-13(3-6-15)18(24)19-14-4-7-16(22(25)26)17(12-14)23(27)28/h2-7,12H,8-11H2,1H3,(H,19,24).
What are the key properties of N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide?
N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 385.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 86673957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).