(3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

C20H21N3O4 — CID 167001174

IUPAC(3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
SMILESCOCCNCc1ccc2c(ccc3onc([C@@H]4CCC(=O)NC4=O)c32)c1
InChIInChI=1S/C20H21N3O4/c1-26-9-8-21-11-12-2-4-14-13(10-12)3-6-16-18(14)19(23-27-16)15-5-7-17(24)22-20(15)25/h2-4,6,10,15,21H,5,7-9,11H2,1H3,(H,22,24,25)/t15-/m0/s1
InChIKeyVYZXUCVLOSIXAE-HNNXBMFYSA-N
MW367.41 g/mol
LogP2.24
Rot. Bonds6

About (3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

(3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (PubChem CID 167001174) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
PubChem CID167001174
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
SMILESCOCCNCc1ccc2c(ccc3onc([C@@H]4CCC(=O)NC4=O)c32)c1
InChIInChI=1S/C20H21N3O4/c1-26-9-8-21-11-12-2-4-14-13(10-12)3-6-16-18(14)19(23-27-16)15-5-7-17(24)22-20(15)25/h2-4,6,10,15,21H,5,7-9,11H2,1H3,(H,22,24,25)/t15-/m0/s1
InChIKeyVYZXUCVLOSIXAE-HNNXBMFYSA-N
XLogP2.24
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (CID 167001174) is (3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is COCCNCc1ccc2c(ccc3onc([C@@H]4CCC(=O)NC4=O)c32)c1.
What is the InChIKey of (3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The InChIKey is VYZXUCVLOSIXAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-26-9-8-21-11-12-2-4-14-13(10-12)3-6-16-18(14)19(23-27-16)15-5-7-17(24)22-20(15)25/h2-4,6,10,15,21H,5,7-9,11H2,1H3,(H,22,24,25)/t15-/m0/s1.
What are the key properties of (3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
(3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione has a molecular weight of 367.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167001174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).