[1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium

C19H20BrFN3O+ — CID 145256738

IUPAC[1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium
SMILESN/C(=[NH+]\c1ccc(F)c(Br)c1)C(=O)C1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H19BrFN3O/c20-16-12-14(6-7-17(16)21)23-19(22)18(25)13-8-10-24(11-9-13)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2,(H2,22,23)/p+1
InChIKeyXNISMOIXYRJNKN-UHFFFAOYSA-O
MW405.29 g/mol
LogP2.14
Rot. Bonds4

About [1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium

[1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium (PubChem CID 145256738) has the molecular formula C19H20BrFN3O+ and a molecular weight of 405.29 g/mol. Its IUPAC name is [1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium.

Molecular Properties

Compound Name[1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium
PubChem CID145256738
Molecular FormulaC19H20BrFN3O+
Molecular Weight405.29 g/mol
Exact Mass404.08
IUPAC Name[1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium
SMILESN/C(=[NH+]\c1ccc(F)c(Br)c1)C(=O)C1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H19BrFN3O/c20-16-12-14(6-7-17(16)21)23-19(22)18(25)13-8-10-24(11-9-13)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2,(H2,22,23)/p+1
InChIKeyXNISMOIXYRJNKN-UHFFFAOYSA-O
XLogP2.14
TPSA60.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium?
The IUPAC name of [1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium (CID 145256738) is [1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium.
What is the SMILES notation for [1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium?
The canonical SMILES for [1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium is N/C(=[NH+]\c1ccc(F)c(Br)c1)C(=O)C1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium?
The InChIKey is XNISMOIXYRJNKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19BrFN3O/c20-16-12-14(6-7-17(16)21)23-19(22)18(25)13-8-10-24(11-9-13)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2,(H2,22,23)/p+1.
What are the key properties of [1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium?
[1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium has a molecular weight of 405.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-oxo-2-(1-phenylpiperidin-4-yl)ethylidene]-(3-bromo-4-fluorophenyl)azanium is sourced from PubChem (CID 145256738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).