4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline

C17H20FN3O — CID 91684405

IUPAC4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN3O/c1-22-17-12-14(19)4-7-16(17)21-10-8-20(9-11-21)15-5-2-13(18)3-6-15/h2-7,12H,8-11,19H2,1H3
InChIKeyQTMQVCUWEZFQMN-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.74
Rot. Bonds3

About 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline

4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline (PubChem CID 91684405) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline
PubChem CID91684405
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN3O/c1-22-17-12-14(19)4-7-16(17)21-10-8-20(9-11-21)15-5-2-13(18)3-6-15/h2-7,12H,8-11,19H2,1H3
InChIKeyQTMQVCUWEZFQMN-UHFFFAOYSA-N
XLogP2.74
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline 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

(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol
CID 58387717
3-[4-(4-fluorophenyl)piperazin-1-yl]aniline
CID 28799981
(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-ol
CID 67215346
propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 129450821
4-(4-benzylpiperazin-1-yl)-3-methoxyaniline
CID 129452213
2-(4-aminophenyl)-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119888892
1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
(3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888924
4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine
CID 11461237
(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 82533862
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
4-(3,5-dimethylpiperidin-1-yl)-3-methoxyaniline
CID 91679308

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline (CID 91684405) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline is COc1cc(N)ccc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline?
The InChIKey is QTMQVCUWEZFQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-22-17-12-14(19)4-7-16(17)21-10-8-20(9-11-21)15-5-2-13(18)3-6-15/h2-7,12H,8-11,19H2,1H3.
What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline?
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline has a molecular weight of 301.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline is sourced from PubChem (CID 91684405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).