2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride

C23H29ClN2O3 — CID 155938808

IUPAC2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride
SMILESCl.NCCOc1cccc(CC(=O)N2C[C@@H](c3ccccc3)O[C@@H](C3CC3)C2)c1
InChIInChI=1S/C23H28N2O3.ClH/c24-11-12-27-20-8-4-5-17(13-20)14-23(26)25-15-21(18-6-2-1-3-7-18)28-22(16-25)19-9-10-19;/h1-8,13,19,21-22H,9-12,14-16,24H2;1H/t21-,22+;/m0./s1
InChIKeyOQTARTMLTNQCNG-UMIAIAFLSA-N
MW416.95 g/mol
LogP3.37
Rot. Bonds7

About 2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride

2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride (PubChem CID 155938808) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride
PubChem CID155938808
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride
SMILESCl.NCCOc1cccc(CC(=O)N2C[C@@H](c3ccccc3)O[C@@H](C3CC3)C2)c1
InChIInChI=1S/C23H28N2O3.ClH/c24-11-12-27-20-8-4-5-17(13-20)14-23(26)25-15-21(18-6-2-1-3-7-18)28-22(16-25)19-9-10-19;/h1-8,13,19,21-22H,9-12,14-16,24H2;1H/t21-,22+;/m0./s1
InChIKeyOQTARTMLTNQCNG-UMIAIAFLSA-N
XLogP3.37
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]-2-pyridin-3-ylethanone
CID 134706619
2-[3-(2-aminoethoxy)phenyl]-1-(3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171153351
2-[3-(2-aminoethoxy)phenyl]-1-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 164689674
2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 171712197
1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 134706455
N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669358
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 126450881
2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 118773564
acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 154906782
2-[3-(2-aminoethoxy)phenyl]-1-[(3R)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 126436200
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
CID 126427678
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride
CID 119661818

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride?
The IUPAC name of 2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride (CID 155938808) is 2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride is Cl.NCCOc1cccc(CC(=O)N2C[C@@H](c3ccccc3)O[C@@H](C3CC3)C2)c1.
What is the InChIKey of 2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride?
The InChIKey is OQTARTMLTNQCNG-UMIAIAFLSA-N. The full InChI is InChI=1S/C23H28N2O3.ClH/c24-11-12-27-20-8-4-5-17(13-20)14-23(26)25-15-21(18-6-2-1-3-7-18)28-22(16-25)19-9-10-19;/h1-8,13,19,21-22H,9-12,14-16,24H2;1H/t21-,22+;/m0./s1.
What are the key properties of 2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride?
2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethoxy)phenyl]-1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]ethanone;hydrochloride is sourced from PubChem (CID 155938808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).