3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide

C22H25N3O3 — CID 52945118

IUPAC3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
SMILESNC(=O)c1cccc(OC2C[C@H]3CC[C@@H](C2)N3CC(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H25N3O3/c23-22(27)15-5-4-8-19(11-15)28-20-12-17-9-10-18(13-20)25(17)14-21(26)24-16-6-2-1-3-7-16/h1-8,11,17-18,20H,9-10,12-14H2,(H2,23,27)(H,24,26)/t17-,18+,20?
InChIKeyACZXUEYRPYGYKP-UFRUDQCGSA-N
MW379.46 g/mol
LogP2.80
Rot. Bonds6

About 3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide

3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide (PubChem CID 52945118) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide.

Molecular Properties

Compound Name3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
PubChem CID52945118
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
SMILESNC(=O)c1cccc(OC2C[C@H]3CC[C@@H](C2)N3CC(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H25N3O3/c23-22(27)15-5-4-8-19(11-15)28-20-12-17-9-10-18(13-20)25(17)14-21(26)24-16-6-2-1-3-7-16/h1-8,11,17-18,20H,9-10,12-14H2,(H2,23,27)(H,24,26)/t17-,18+,20?
InChIKeyACZXUEYRPYGYKP-UFRUDQCGSA-N
XLogP2.80
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide?
The IUPAC name of 3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide (CID 52945118) is 3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide.
What is the SMILES notation for 3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide?
The canonical SMILES for 3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide is NC(=O)c1cccc(OC2C[C@H]3CC[C@@H](C2)N3CC(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide?
The InChIKey is ACZXUEYRPYGYKP-UFRUDQCGSA-N. The full InChI is InChI=1S/C22H25N3O3/c23-22(27)15-5-4-8-19(11-15)28-20-12-17-9-10-18(13-20)25(17)14-21(26)24-16-6-2-1-3-7-16/h1-8,11,17-18,20H,9-10,12-14H2,(H2,23,27)(H,24,26)/t17-,18+,20?.
What are the key properties of 3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide?
3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide has a molecular weight of 379.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,5R)-8-(2-anilino-2-oxoethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide is sourced from PubChem (CID 52945118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).