4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

C19H21FN4O3 — CID 71717063

IUPAC4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
SMILESCc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)ccc1F
InChIInChI=1S/C19H21FN4O3/c1-13-11-14(3-5-16(13)20)19(25)21-17-12-15(24(26)27)4-6-18(17)23-9-7-22(2)8-10-23/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)
InChIKeyQHEDRWKYLRDRMG-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.05
Rot. Bonds4

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

4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (PubChem CID 71717063) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
PubChem CID71717063
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
SMILESCc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)ccc1F
InChIInChI=1S/C19H21FN4O3/c1-13-11-14(3-5-16(13)20)19(25)21-17-12-15(24(26)27)4-6-18(17)23-9-7-22(2)8-10-23/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)
InChIKeyQHEDRWKYLRDRMG-UHFFFAOYSA-N
XLogP3.05
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The IUPAC name of 4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (CID 71717063) is 4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide is Cc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The InChIKey is QHEDRWKYLRDRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-13-11-14(3-5-16(13)20)19(25)21-17-12-15(24(26)27)4-6-18(17)23-9-7-22(2)8-10-23/h3-6,11-12H,7-10H2,1-2H3,(H,21,25).
What are the key properties of 4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide has a molecular weight of 372.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide is sourced from PubChem (CID 71717063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).