4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide

C20H22N2O3 — CID 118859486

IUPAC4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc([C@@H]3O[C@H]4CN[C@@H]3C4)cc2)cc1
InChIInChI=1S/C20H22N2O3/c1-2-24-16-9-5-14(6-10-16)20(23)22-15-7-3-13(4-8-15)19-18-11-17(25-19)12-21-18/h3-10,17-19,21H,2,11-12H2,1H3,(H,22,23)/t17-,18-,19+/m1/s1
InChIKeyQRYZUBNYTWNGSB-QRVBRYPASA-N
MW338.41 g/mol
LogP3.14
Rot. Bonds5

About 4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide

4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide (PubChem CID 118859486) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide
PubChem CID118859486
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc([C@@H]3O[C@H]4CN[C@@H]3C4)cc2)cc1
InChIInChI=1S/C20H22N2O3/c1-2-24-16-9-5-14(6-10-16)20(23)22-15-7-3-13(4-8-15)19-18-11-17(25-19)12-21-18/h3-10,17-19,21H,2,11-12H2,1H3,(H,22,23)/t17-,18-,19+/m1/s1
InChIKeyQRYZUBNYTWNGSB-QRVBRYPASA-N
XLogP3.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide?
The IUPAC name of 4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide (CID 118859486) is 4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide is CCOc1ccc(C(=O)Nc2ccc([C@@H]3O[C@H]4CN[C@@H]3C4)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide?
The InChIKey is QRYZUBNYTWNGSB-QRVBRYPASA-N. The full InChI is InChI=1S/C20H22N2O3/c1-2-24-16-9-5-14(6-10-16)20(23)22-15-7-3-13(4-8-15)19-18-11-17(25-19)12-21-18/h3-10,17-19,21H,2,11-12H2,1H3,(H,22,23)/t17-,18-,19+/m1/s1.
What are the key properties of 4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide?
4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide has a molecular weight of 338.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide is sourced from PubChem (CID 118859486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).