4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol

C20H23F2N3O — CID 135588191

IUPAC4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol
SMILESC/C(=N\Nc1ccc(F)cc1F)c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C20H23F2N3O/c1-14(23-24-19-7-6-17(21)12-18(19)22)15-5-8-20(26)16(11-15)13-25-9-3-2-4-10-25/h5-8,11-12,24,26H,2-4,9-10,13H2,1H3/b23-14+
InChIKeyBKTVHPRVEHTKSP-OEAKJJBVSA-N
MW359.42 g/mol
LogP4.49
Rot. Bonds5

About 4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol

4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol (PubChem CID 135588191) has the molecular formula C20H23F2N3O and a molecular weight of 359.42 g/mol. Its IUPAC name is 4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol
PubChem CID135588191
Molecular FormulaC20H23F2N3O
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol
SMILESC/C(=N\Nc1ccc(F)cc1F)c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C20H23F2N3O/c1-14(23-24-19-7-6-17(21)12-18(19)22)15-5-8-20(26)16(11-15)13-25-9-3-2-4-10-25/h5-8,11-12,24,26H,2-4,9-10,13H2,1H3/b23-14+
InChIKeyBKTVHPRVEHTKSP-OEAKJJBVSA-N
XLogP4.49
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol 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

4-[(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(piperidin-1-ylmethyl)phenol
CID 46240602
4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol
CID 46241970
2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone
CID 9058315
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416
2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9466416
4-bromo-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135839877
4-fluoro-2-[[3-[(5-fluoro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71535785
2-(2-cyanophenoxy)-N-[(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]acetamide
CID 135571814
4-[(Z)-2-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-(piperidin-1-ylmethyl)phenol
CID 46240407
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol
CID 107701911
4-fluoro-2-[[3-(methylamino)piperidin-1-yl]methyl]phenol
CID 104869408

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol?
The IUPAC name of 4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol (CID 135588191) is 4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol.
What is the SMILES notation for 4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol?
The canonical SMILES for 4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol is C/C(=N\Nc1ccc(F)cc1F)c1ccc(O)c(CN2CCCCC2)c1.
What is the InChIKey of 4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol?
The InChIKey is BKTVHPRVEHTKSP-OEAKJJBVSA-N. The full InChI is InChI=1S/C20H23F2N3O/c1-14(23-24-19-7-6-17(21)12-18(19)22)15-5-8-20(26)16(11-15)13-25-9-3-2-4-10-25/h5-8,11-12,24,26H,2-4,9-10,13H2,1H3/b23-14+.
What are the key properties of 4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol?
4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol has a molecular weight of 359.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol is sourced from PubChem (CID 135588191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).