N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide

C22H27FN4O3 — CID 58157308

IUPACN,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C22H27FN4O3/c1-3-24(4-2)22(28)21(17-8-6-5-7-9-17)26-14-12-25(13-15-26)20-11-10-18(27(29)30)16-19(20)23/h5-11,16,21H,3-4,12-15H2,1-2H3
InChIKeyBLRBYEADQHDTON-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.47
Rot. Bonds7

About N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide

N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 58157308) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
PubChem CID58157308
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC NameN,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C22H27FN4O3/c1-3-24(4-2)22(28)21(17-8-6-5-7-9-17)26-14-12-25(13-15-26)20-11-10-18(27(29)30)16-19(20)23/h5-11,16,21H,3-4,12-15H2,1-2H3
InChIKeyBLRBYEADQHDTON-UHFFFAOYSA-N
XLogP3.47
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
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,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide
CID 69324257
N-ethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 25152076
N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055774
N,N-diethyl-2-[4-(2-fluoro-4-formylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 86612370
N,N-diethyl-2-[4-(2-fluoro-4-pyridin-3-ylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42643943
2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
CID 89175328
N,N-diethyl-2-[4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055777
N,N-diethyl-2-[4-[4-(5-ethyl-1,3-oxazol-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055783
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide
CID 58870720
methyl 2-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-1,3-oxazole-4-carboxylate
CID 58055766
(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870766
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethyl-3,4-dihydropyrazole-3-carboxamide
CID 70143517

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide (CID 58157308) is N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide?
The InChIKey is BLRBYEADQHDTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-3-24(4-2)22(28)21(17-8-6-5-7-9-17)26-14-12-25(13-15-26)20-11-10-18(27(29)30)16-19(20)23/h5-11,16,21H,3-4,12-15H2,1-2H3.
What are the key properties of N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide?
N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 414.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 58157308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).