2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone

C21H23F2N3O2 — CID 9058315

IUPAC2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone
SMILESC/C(=N/Nc1ccc(F)cc1F)c1ccc(OCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H23F2N3O2/c1-15(24-25-20-10-7-17(22)13-19(20)23)16-5-8-18(9-6-16)28-14-21(27)26-11-3-2-4-12-26/h5-10,13,25H,2-4,11-12,14H2,1H3/b24-15-
InChIKeyOXQYBNWVMLMXCF-IWIPYMOSSA-N
MW387.43 g/mol
LogP4.19
Rot. Bonds6

About 2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone

2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 9058315) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID9058315
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone
SMILESC/C(=N/Nc1ccc(F)cc1F)c1ccc(OCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H23F2N3O2/c1-15(24-25-20-10-7-17(22)13-19(20)23)16-5-8-18(9-6-16)28-14-21(27)26-11-3-2-4-12-26/h5-10,13,25H,2-4,11-12,14H2,1H3/b24-15-
InChIKeyOXQYBNWVMLMXCF-IWIPYMOSSA-N
XLogP4.19
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]benzamide
CID 9235557
3-nitro-4-[(2Z)-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylidene]hydrazinyl]benzenesulfonamide
CID 6217521
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362
N'-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]oxamide
CID 9120802
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-[4-[(Z)-N-(2,4-difluoroanilino)-C-ethylcarbonimidoyl]phenoxy]acetic acid
CID 9058461
N-[(Z)-1-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]ethylideneamino]pyridine-2-carboxamide
CID 9015535
N-[1-(4-cyclohexylphenyl)ethylideneamino]-2,4-difluoroaniline
CID 4067906
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-2,4-difluoroaniline
CID 9058365
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
2-[4-(methylamino)phenoxy]-1-piperidin-1-ylethanone
CID 54908646

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone (CID 9058315) is 2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone is C/C(=N/Nc1ccc(F)cc1F)c1ccc(OCC(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is OXQYBNWVMLMXCF-IWIPYMOSSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-15(24-25-20-10-7-17(22)13-19(20)23)16-5-8-18(9-6-16)28-14-21(27)26-11-3-2-4-12-26/h5-10,13,25H,2-4,11-12,14H2,1H3/b24-15-.
What are the key properties of 2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone?
2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 387.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 9058315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).