3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one

C23H32N4O2 — CID 155493847

IUPAC3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1CCO[C@@H](CN2CCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H32N4O2/c1-2-21-24-11-15-26(21)14-10-22(28)27-16-17-29-20(18-25-12-6-7-13-25)23(27)19-8-4-3-5-9-19/h3-5,8-9,11,15,20,23H,2,6-7,10,12-14,16-18H2,1H3/t20-,23-/m0/s1
InChIKeyCXWGPJXJJLGDJH-REWPJTCUSA-N
MW396.54 g/mol
LogP2.90
Rot. Bonds7

About 3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one

3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one (PubChem CID 155493847) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one
PubChem CID155493847
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one
SMILESCCc1nccn1CCC(=O)N1CCO[C@@H](CN2CCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H32N4O2/c1-2-21-24-11-15-26(21)14-10-22(28)27-16-17-29-20(18-25-12-6-7-13-25)23(27)19-8-4-3-5-9-19/h3-5,8-9,11,15,20,23H,2,6-7,10,12-14,16-18H2,1H3/t20-,23-/m0/s1
InChIKeyCXWGPJXJJLGDJH-REWPJTCUSA-N
XLogP2.90
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 155507756
4-methyl-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]pentan-1-one
CID 155504432
5-oxo-5-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]pentanamide
CID 155497327
4-amino-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]butan-1-one
CID 155505419
[2-oxo-2-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]ethyl]urea
CID 155493453
2-(3-methyl-1,2-oxazol-5-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]ethanone
CID 155506908
1-[2-oxo-2-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]ethyl]pyrimidine-2,4-dione
CID 155499136
2-(cyclopropylamino)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]ethanone;dihydrochloride
CID 155940011
2-[4-(hydroxymethyl)phenyl]-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]ethanone
CID 155510119
3-(2-ethylimidazol-1-yl)-1-[(2S)-2-phenylpiperazin-1-yl]propan-1-one
CID 124954504
2-ethoxy-1-[(2S,3S)-2-[(4-hydroxypiperidin-1-yl)methyl]-3-phenylmorpholin-4-yl]ethanone
CID 155496818
(2-methoxyphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone
CID 154816760

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one?
The IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one (CID 155493847) is 3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one is CCc1nccn1CCC(=O)N1CCO[C@@H](CN2CCCC2)[C@@H]1c1ccccc1.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one?
The InChIKey is CXWGPJXJJLGDJH-REWPJTCUSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-2-21-24-11-15-26(21)14-10-22(28)27-16-17-29-20(18-25-12-6-7-13-25)23(27)19-8-4-3-5-9-19/h3-5,8-9,11,15,20,23H,2,6-7,10,12-14,16-18H2,1H3/t20-,23-/m0/s1.
What are the key properties of 3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one?
3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one has a molecular weight of 396.54 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)-1-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]propan-1-one is sourced from PubChem (CID 155493847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).