3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide

C21H25FN4O3 — CID 60511963

IUPAC3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCc1c(F)cc(C(=O)NCC(C)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25FN4O3/c1-15(24-8-10-25(11-9-24)18-6-4-3-5-7-18)14-23-21(27)17-12-19(22)16(2)20(13-17)26(28)29/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,23,27)
InChIKeyCNZNQHSOTCDZKM-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.98
Rot. Bonds6

About 3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide

3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide (PubChem CID 60511963) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
PubChem CID60511963
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCc1c(F)cc(C(=O)NCC(C)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25FN4O3/c1-15(24-8-10-25(11-9-24)18-6-4-3-5-7-18)14-23-21(27)17-12-19(22)16(2)20(13-17)26(28)29/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,23,27)
InChIKeyCNZNQHSOTCDZKM-UHFFFAOYSA-N
XLogP2.98
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55774834
2,4-dimethyl-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55694971
2-bromo-4-fluoro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55694970
4-methyl-3,5-dinitro-N-(1-phenylpiperidin-4-yl)benzamide
CID 86830350
4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 46452675
1-oxido-N-[2-(4-phenylpiperazin-1-yl)propyl]pyridin-1-ium-2-carboxamide
CID 60511961
2-nitro-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 94671216
1,5-dimethyl-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrazole-4-carboxamide
CID 86989887
4-bromo-N-[2-(4-phenylpiperazin-1-yl)propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564755
4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 71718986
1-(2-hydroxyethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea
CID 110894090
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55692442

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide (CID 60511963) is 3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide is Cc1c(F)cc(C(=O)NCC(C)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide?
The InChIKey is CNZNQHSOTCDZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-15(24-8-10-25(11-9-24)18-6-4-3-5-7-18)14-23-21(27)17-12-19(22)16(2)20(13-17)26(28)29/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,23,27).
What are the key properties of 3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide?
3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide has a molecular weight of 400.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 60511963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).