tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide

C26H34FN3O5 — CID 143593981

IUPACtert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1.NC(=O)c1ccccc1OCCc1ccc(C=O)c(F)c1
InChIInChI=1S/C16H14FNO3.C10H20N2O2/c17-14-9-11(5-6-12(14)10-19)7-8-21-15-4-2-1-3-13(15)16(18)20;1-10(2,3)14-9(13)12-7-5-11(4)6-8-12/h1-6,9-10H,7-8H2,(H2,18,20);5-8H2,1-4H3
InChIKeyWRILGSWLHZPAND-UHFFFAOYSA-N
MW487.57 g/mol
LogP3.53
Rot. Bonds6

About tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide

tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide (PubChem CID 143593981) has the molecular formula C26H34FN3O5 and a molecular weight of 487.57 g/mol. Its IUPAC name is tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide.

Molecular Properties

Compound Nametert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide
PubChem CID143593981
Molecular FormulaC26H34FN3O5
Molecular Weight487.57 g/mol
Exact Mass487.25
IUPAC Nametert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1.NC(=O)c1ccccc1OCCc1ccc(C=O)c(F)c1
InChIInChI=1S/C16H14FNO3.C10H20N2O2/c17-14-9-11(5-6-12(14)10-19)7-8-21-15-4-2-1-3-13(15)16(18)20;1-10(2,3)14-9(13)12-7-5-11(4)6-8-12/h1-6,9-10H,7-8H2,(H2,18,20);5-8H2,1-4H3
InChIKeyWRILGSWLHZPAND-UHFFFAOYSA-N
XLogP3.53
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide?
The IUPAC name of tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide (CID 143593981) is tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide.
What is the SMILES notation for tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide?
The canonical SMILES for tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide is CN1CCN(C(=O)OC(C)(C)C)CC1.NC(=O)c1ccccc1OCCc1ccc(C=O)c(F)c1.
What is the InChIKey of tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide?
The InChIKey is WRILGSWLHZPAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3.C10H20N2O2/c17-14-9-11(5-6-12(14)10-19)7-8-21-15-4-2-1-3-13(15)16(18)20;1-10(2,3)14-9(13)12-7-5-11(4)6-8-12/h1-6,9-10H,7-8H2,(H2,18,20);5-8H2,1-4H3.
What are the key properties of tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide?
tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide has a molecular weight of 487.57 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide is sourced from PubChem (CID 143593981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).