6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one

C21H25N3O3 — CID 57207715

IUPAC6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one
SMILESCOc1cc2oc(=O)n(C)c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-24-17-11-15(18(26-2)12-19(17)27-21(24)25)13-23-16-9-6-10-22-20(16)14-7-4-3-5-8-14/h3-5,7-8,11-12,16,20,22-23H,6,9-10,13H2,1-2H3/t16-,20-/m0/s1
InChIKeyWYSWBIVEXJLXGD-JXFKEZNVSA-N
MW367.45 g/mol
LogP2.72
Rot. Bonds5

About 6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one

6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one (PubChem CID 57207715) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one
PubChem CID57207715
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one
SMILESCOc1cc2oc(=O)n(C)c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-24-17-11-15(18(26-2)12-19(17)27-21(24)25)13-23-16-9-6-10-22-20(16)14-7-4-3-5-8-14/h3-5,7-8,11-12,16,20,22-23H,6,9-10,13H2,1-2H3/t16-,20-/m0/s1
InChIKeyWYSWBIVEXJLXGD-JXFKEZNVSA-N
XLogP2.72
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one (CID 57207715) is 6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one is COc1cc2oc(=O)n(C)c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of 6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is WYSWBIVEXJLXGD-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-24-17-11-15(18(26-2)12-19(17)27-21(24)25)13-23-16-9-6-10-22-20(16)14-7-4-3-5-8-14/h3-5,7-8,11-12,16,20,22-23H,6,9-10,13H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of 6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one?
6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 367.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 57207715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).