(4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

C22H22N2O5 — CID 16594826

IUPAC(4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H22N2O5/c1-14(25)16-7-8-19(20(13-16)27-2)28-21(26)15-9-11-24(12-10-15)22-23-17-5-3-4-6-18(17)29-22/h3-8,13,15H,9-12H2,1-2H3
InChIKeyJNUSDWZADYOSOA-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.86
Rot. Bonds5

About (4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

(4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (PubChem CID 16594826) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
PubChem CID16594826
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H22N2O5/c1-14(25)16-7-8-19(20(13-16)27-2)28-21(26)15-9-11-24(12-10-15)22-23-17-5-3-4-6-18(17)29-22/h3-8,13,15H,9-12H2,1-2H3
InChIKeyJNUSDWZADYOSOA-UHFFFAOYSA-N
XLogP3.86
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of (4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (CID 16594826) is (4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for (4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for (4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is COc1cc(C(C)=O)ccc1OC(=O)C1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of (4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The InChIKey is JNUSDWZADYOSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14(25)16-7-8-19(20(13-16)27-2)28-21(26)15-9-11-24(12-10-15)22-23-17-5-3-4-6-18(17)29-22/h3-8,13,15H,9-12H2,1-2H3.
What are the key properties of (4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
(4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 16594826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).