[[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium

C29H39FN5O3+ — CID 143452929

IUPAC[[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium
SMILESCCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(N/C(O)=[NH+]/C3=C(C)ONC3C)cc2F)CC1
InChIInChI=1S/C29H38FN5O3/c1-5-34(6-2)28(36)26(21-10-8-7-9-11-21)22-14-16-35(17-15-22)25-13-12-23(18-24(25)30)31-29(37)32-27-19(3)33-38-20(27)4/h7-13,18-19,22,26,33H,5-6,14-17H2,1-4H3,(H2,31,32,37)/p+1
InChIKeyRZOCWEBKNMTVDF-UHFFFAOYSA-O
MW524.66 g/mol
LogP3.26
Rot. Bonds8

About [[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium

[[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium (PubChem CID 143452929) has the molecular formula C29H39FN5O3+ and a molecular weight of 524.66 g/mol. Its IUPAC name is [[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium.

Molecular Properties

Compound Name[[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium
PubChem CID143452929
Molecular FormulaC29H39FN5O3+
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Name[[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium
SMILESCCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(N/C(O)=[NH+]/C3=C(C)ONC3C)cc2F)CC1
InChIInChI=1S/C29H38FN5O3/c1-5-34(6-2)28(36)26(21-10-8-7-9-11-21)22-14-16-35(17-15-22)25-13-12-23(18-24(25)30)31-29(37)32-27-19(3)33-38-20(27)4/h7-13,18-19,22,26,33H,5-6,14-17H2,1-4H3,(H2,31,32,37)/p+1
InChIKeyRZOCWEBKNMTVDF-UHFFFAOYSA-O
XLogP3.26
TPSA91.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870638
N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide
CID 69324257
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide
CID 58870720
(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870766
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-propylpentanamide
CID 16667137
2-[1-[4-[(2-cyclohexylacetyl)amino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
CID 16667140
1,1-diethyl-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)urea
CID 47264836
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethyl-3,4-dihydropyrazole-3-carboxamide
CID 70143517
N,N-diethyl-2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055774
2-[1-[4-[[(3E)-4-aminooxy-2-methylpenta-1,3-dien-3-yl]carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
CID 89362254
N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 58870639
N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 58157308

Frequently Asked Questions

What is the IUPAC name of [[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium?
The IUPAC name of [[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium (CID 143452929) is [[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium.
What is the SMILES notation for [[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium?
The canonical SMILES for [[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium is CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(N/C(O)=[NH+]/C3=C(C)ONC3C)cc2F)CC1.
What is the InChIKey of [[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium?
The InChIKey is RZOCWEBKNMTVDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38FN5O3/c1-5-34(6-2)28(36)26(21-10-8-7-9-11-21)22-14-16-35(17-15-22)25-13-12-23(18-24(25)30)31-29(37)32-27-19(3)33-38-20(27)4/h7-13,18-19,22,26,33H,5-6,14-17H2,1-4H3,(H2,31,32,37)/p+1.
What are the key properties of [[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium?
[[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium has a molecular weight of 524.66 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluoroanilino]-hydroxymethylidene]-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)azanium is sourced from PubChem (CID 143452929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).