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

C19H19ClN2O2 — CID 129115575

IUPACN-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C19H19ClN2O2/c20-15-7-1-12(2-8-15)10-22-19(23)14-5-3-13(4-6-14)18-17-9-16(24-18)11-21-17/h1-8,16-18,21H,9-11H2,(H,22,23)/t16-,17-,18+/m0/s1
InChIKeyAEZUHXIHITXCJV-OKZBNKHCSA-N
MW342.83 g/mol
LogP3.07
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide (PubChem CID 129115575) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide
PubChem CID129115575
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C19H19ClN2O2/c20-15-7-1-12(2-8-15)10-22-19(23)14-5-3-13(4-6-14)18-17-9-16(24-18)11-21-17/h1-8,16-18,21H,9-11H2,(H,22,23)/t16-,17-,18+/m0/s1
InChIKeyAEZUHXIHITXCJV-OKZBNKHCSA-N
XLogP3.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]benzamide;hydrochloride
CID 66976494
4-chloro-N-[[4-[(2R)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315590
3-chloro-N-[[4-[(2S)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315691
4-chloro-N-[[4-[(2S)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315752
3-chloro-N-[[4-[(2R)-morpholin-2-yl]phenyl]methyl]benzamide
CID 58315802
US9790230, Example 63
CID 129115639
US9790230, Example 96
CID 129115643
US9790230, Example 55
CID 118700402
US9663530, Example 54
CID 118550773
US9663530, Example 58
CID 118550776
US9790230, Example 8
CID 118700340
US9790230, Example 97
CID 118700386

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide (CID 129115575) is N-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide is O=C(NCc1ccc(Cl)cc1)c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide?
The InChIKey is AEZUHXIHITXCJV-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c20-15-7-1-12(2-8-15)10-22-19(23)14-5-3-13(4-6-14)18-17-9-16(24-18)11-21-17/h1-8,16-18,21H,9-11H2,(H,22,23)/t16-,17-,18+/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide?
N-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide has a molecular weight of 342.83 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide is sourced from PubChem (CID 129115575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).