2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

C20H18ClN3O5 — CID 10273343

IUPAC2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESO=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H18ClN3O5/c21-12-1-4-14(5-2-12)28-15-7-9-24(10-8-15)19(26)18(25)22-13-3-6-16-17(11-13)29-20(27)23-16/h1-6,11,15H,7-10H2,(H,22,25)(H,23,27)
InChIKeyNTEJQKKRXJFSNG-UHFFFAOYSA-N
MW415.83 g/mol
LogP2.78
Rot. Bonds3

About 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (PubChem CID 10273343) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
PubChem CID10273343
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
SMILESO=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H18ClN3O5/c21-12-1-4-14(5-2-12)28-15-7-9-24(10-8-15)19(26)18(25)22-13-3-6-16-17(11-13)29-20(27)23-16/h1-6,11,15H,7-10H2,(H,22,25)(H,23,27)
InChIKeyNTEJQKKRXJFSNG-UHFFFAOYSA-N
XLogP2.78
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 52.78
H-Bond Donors ≤ 52
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 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The IUPAC name of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide (CID 10273343) is 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The canonical SMILES for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
The InChIKey is NTEJQKKRXJFSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c21-12-1-4-14(5-2-12)28-15-7-9-24(10-8-15)19(26)18(25)22-13-3-6-16-17(11-13)29-20(27)23-16/h1-6,11,15H,7-10H2,(H,22,25)(H,23,27).
What are the key properties of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide?
2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 415.83 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 10273343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).