3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide

C21H24FN5O4 — CID 46662570

IUPAC3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
SMILESNC(=O)CCN(C(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(F)cc1
InChIInChI=1S/C21H24FN5O4/c22-16-5-7-17(8-6-16)26(10-9-20(23)28)21(29)15-24-11-13-25(14-12-24)18-3-1-2-4-19(18)27(30)31/h1-8H,9-15H2,(H2,23,28)
InChIKeyLYTPGKOSSIPKJU-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.76
Rot. Bonds8

About 3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide

3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide (PubChem CID 46662570) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide.

Molecular Properties

Compound Name3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
PubChem CID46662570
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
SMILESNC(=O)CCN(C(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(F)cc1
InChIInChI=1S/C21H24FN5O4/c22-16-5-7-17(8-6-16)26(10-9-20(23)28)21(29)15-24-11-13-25(14-12-24)18-3-1-2-4-19(18)27(30)31/h1-8H,9-15H2,(H2,23,28)
InChIKeyLYTPGKOSSIPKJU-UHFFFAOYSA-N
XLogP1.76
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
CID 34690444
3-(4-fluoro-N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]anilino)propanamide
CID 37375870
N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 31372103
N-[1-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 46561002
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 27310596
3-(4-fluoro-N-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetyl]anilino)propanamide
CID 55506228
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 27311795
2-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]acetamide
CID 47389784
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate
CID 78821425
3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide
CID 27310527
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 37324858

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide?
The IUPAC name of 3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide (CID 46662570) is 3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide.
What is the SMILES notation for 3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide?
The canonical SMILES for 3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide is NC(=O)CCN(C(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide?
The InChIKey is LYTPGKOSSIPKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O4/c22-16-5-7-17(8-6-16)26(10-9-20(23)28)21(29)15-24-11-13-25(14-12-24)18-3-1-2-4-19(18)27(30)31/h1-8H,9-15H2,(H2,23,28).
What are the key properties of 3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide?
3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide has a molecular weight of 429.45 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide is sourced from PubChem (CID 46662570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).