1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone

C23H31FN4O3 — CID 143793284

IUPAC1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone
SMILESCC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CON(N)c2ccccc2N)CC1
InChIInChI=1S/C23H31FN4O3/c1-23(2,3)18-14-16(24)8-9-21(18)31-17-10-12-27(13-11-17)22(29)15-30-28(26)20-7-5-4-6-19(20)25/h4-9,14,17H,10-13,15,25-26H2,1-3H3
InChIKeyZJCMHGMOGVEIBO-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.39
Rot. Bonds6

About 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone

1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone (PubChem CID 143793284) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone.

Molecular Properties

Compound Name1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone
PubChem CID143793284
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone
SMILESCC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CON(N)c2ccccc2N)CC1
InChIInChI=1S/C23H31FN4O3/c1-23(2,3)18-14-16(24)8-9-21(18)31-17-10-12-27(13-11-17)22(29)15-30-28(26)20-7-5-4-6-19(20)25/h4-9,14,17H,10-13,15,25-26H2,1-3H3
InChIKeyZJCMHGMOGVEIBO-UHFFFAOYSA-N
XLogP3.39
TPSA94.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid
CID 59577276
1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone
CID 59577027
1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone
CID 59577235
1-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-hydroxybutan-1-one
CID 126490645
(2-aminophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 119944781
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616
tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate
CID 126490697
4-(2-tert-butyl-4-fluorophenoxy)piperidine
CID 46941721
2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119560992
2-(2-tert-butylphenoxy)-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 31059122
methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate
CID 59577152
2-[1-[2-(2-tert-butylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 56813572

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone?
The IUPAC name of 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone (CID 143793284) is 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone.
What is the SMILES notation for 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone?
The canonical SMILES for 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone is CC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CON(N)c2ccccc2N)CC1.
What is the InChIKey of 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone?
The InChIKey is ZJCMHGMOGVEIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-23(2,3)18-14-16(24)8-9-21(18)31-17-10-12-27(13-11-17)22(29)15-30-28(26)20-7-5-4-6-19(20)25/h4-9,14,17H,10-13,15,25-26H2,1-3H3.
What are the key properties of 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone?
1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone has a molecular weight of 430.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone is sourced from PubChem (CID 143793284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).