2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid

C18H25FN2O5 — CID 24746795

IUPAC2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid
SMILESCC1CCN(C(=O)C(C)NCc2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23FN2O.C2H2O4/c1-12-7-9-19(10-8-12)16(20)13(2)18-11-14-3-5-15(17)6-4-14;3-1(4)2(5)6/h3-6,12-13,18H,7-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBNKGYMABDFPHAO-UHFFFAOYSA-N
MW368.41 g/mol
LogP1.72
Rot. Bonds4

About 2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid

2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid (PubChem CID 24746795) has the molecular formula C18H25FN2O5 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid
PubChem CID24746795
Molecular FormulaC18H25FN2O5
Molecular Weight368.41 g/mol
Exact Mass368.17
IUPAC Name2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid
SMILESCC1CCN(C(=O)C(C)NCc2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23FN2O.C2H2O4/c1-12-7-9-19(10-8-12)16(20)13(2)18-11-14-3-5-15(17)6-4-14;3-1(4)2(5)6/h3-6,12-13,18H,7-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBNKGYMABDFPHAO-UHFFFAOYSA-N
XLogP1.72
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid (CID 24746795) is 2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid is CC1CCN(C(=O)C(C)NCc2ccc(F)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid?
The InChIKey is BNKGYMABDFPHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O.C2H2O4/c1-12-7-9-19(10-8-12)16(20)13(2)18-11-14-3-5-15(17)6-4-14;3-1(4)2(5)6/h3-6,12-13,18H,7-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid?
2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid has a molecular weight of 368.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one;oxalic acid is sourced from PubChem (CID 24746795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).