2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline

C21H27FN4O2 — CID 55680864

IUPAC2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline
SMILESCc1cccc(N2CCN(CCC(C)Nc3ccc([N+](=O)[O-])cc3F)CC2)c1
InChIInChI=1S/C21H27FN4O2/c1-16-4-3-5-18(14-16)25-12-10-24(11-13-25)9-8-17(2)23-21-7-6-19(26(27)28)15-20(21)22/h3-7,14-15,17,23H,8-13H2,1-2H3
InChIKeyLWFPENMCLOAPTK-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.06
Rot. Bonds7

About 2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline

2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline (PubChem CID 55680864) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline
PubChem CID55680864
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline
SMILESCc1cccc(N2CCN(CCC(C)Nc3ccc([N+](=O)[O-])cc3F)CC2)c1
InChIInChI=1S/C21H27FN4O2/c1-16-4-3-5-18(14-16)25-12-10-24(11-13-25)9-8-17(2)23-21-7-6-19(26(27)28)15-20(21)22/h3-7,14-15,17,23H,8-13H2,1-2H3
InChIKeyLWFPENMCLOAPTK-UHFFFAOYSA-N
XLogP4.06
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.06
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'}

Analyze 2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline 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

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55662841
3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
CID 55662809
4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide
CID 55682100
2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
CID 46452528
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55662691
trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide
CID 36635694
3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
CID 46480147
4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile
CID 38795153
3-(3-methylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662778
2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide
CID 39657662
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 55662630

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline?
The IUPAC name of 2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline (CID 55680864) is 2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline.
What is the SMILES notation for 2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline?
The canonical SMILES for 2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline is Cc1cccc(N2CCN(CCC(C)Nc3ccc([N+](=O)[O-])cc3F)CC2)c1.
What is the InChIKey of 2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline?
The InChIKey is LWFPENMCLOAPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-16-4-3-5-18(14-16)25-12-10-24(11-13-25)9-8-17(2)23-21-7-6-19(26(27)28)15-20(21)22/h3-7,14-15,17,23H,8-13H2,1-2H3.
What are the key properties of 2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline?
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline has a molecular weight of 386.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline is sourced from PubChem (CID 55680864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).