N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid

C16H21F2N3O5 — CID 24761105

IUPACN-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid
SMILESCC(C(=O)Nc1ccc(F)c(F)c1)N1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H19F2N3O.C2H2O4/c1-10(19-7-5-18(2)6-8-19)14(20)17-11-3-4-12(15)13(16)9-11;3-1(4)2(5)6/h3-4,9-10H,5-8H2,1-2H3,(H,17,20);(H,3,4)(H,5,6)
InChIKeyPLXPSWPCNGAHRX-UHFFFAOYSA-N
MW373.36 g/mol
LogP0.69
Rot. Bonds3

About N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid

N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid (PubChem CID 24761105) has the molecular formula C16H21F2N3O5 and a molecular weight of 373.36 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid
PubChem CID24761105
Molecular FormulaC16H21F2N3O5
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC NameN-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid
SMILESCC(C(=O)Nc1ccc(F)c(F)c1)N1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H19F2N3O.C2H2O4/c1-10(19-7-5-18(2)6-8-19)14(20)17-11-3-4-12(15)13(16)9-11;3-1(4)2(5)6/h3-4,9-10H,5-8H2,1-2H3,(H,17,20);(H,3,4)(H,5,6)
InChIKeyPLXPSWPCNGAHRX-UHFFFAOYSA-N
XLogP0.69
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid?
The IUPAC name of N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid (CID 24761105) is N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid?
The canonical SMILES for N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid is CC(C(=O)Nc1ccc(F)c(F)c1)N1CCN(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid?
The InChIKey is PLXPSWPCNGAHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O.C2H2O4/c1-10(19-7-5-18(2)6-8-19)14(20)17-11-3-4-12(15)13(16)9-11;3-1(4)2(5)6/h3-4,9-10H,5-8H2,1-2H3,(H,17,20);(H,3,4)(H,5,6).
What are the key properties of N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid?
N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid has a molecular weight of 373.36 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide;oxalic acid is sourced from PubChem (CID 24761105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).