2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone

C24H32N4O4 — CID 110079176

IUPAC2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCCc1nccn1CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCOCC2)C1
InChIInChI=1S/C24H32N4O4/c1-2-22-25-9-11-27(22)18-24(30)28-10-8-21(32-20-6-4-3-5-7-20)19(17-28)16-23(29)26-12-14-31-15-13-26/h3-7,9,11,19,21H,2,8,10,12-18H2,1H3/t19-,21-/m0/s1
InChIKeySYBWFJHCZWIWJU-FPOVZHCZSA-N
MW440.54 g/mol
LogP1.99
Rot. Bonds7

About 2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 110079176) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID110079176
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCCc1nccn1CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCOCC2)C1
InChIInChI=1S/C24H32N4O4/c1-2-22-25-9-11-27(22)18-24(30)28-10-8-21(32-20-6-4-3-5-7-20)19(17-28)16-23(29)26-12-14-31-15-13-26/h3-7,9,11,19,21H,2,8,10,12-18H2,1H3/t19-,21-/m0/s1
InChIKeySYBWFJHCZWIWJU-FPOVZHCZSA-N
XLogP1.99
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopropyl-1-[(3S,4S)-3-(2-morpholin-4-yl-2-oxoethyl)-4-phenoxypiperidin-1-yl]ethanone
CID 110079156
2-(2-ethylimidazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
CID 110147062
2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078151
1-[3-[(3S,4S)-4-(4-fluorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 110078423
2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110164628
2-[(3S,4S)-4-(3-bromophenoxy)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078290
1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 72861942
2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078238
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078417
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078587
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078300
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078162

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone (CID 110079176) is 2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone is CCc1nccn1CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCOCC2)C1.
What is the InChIKey of 2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is SYBWFJHCZWIWJU-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-2-22-25-9-11-27(22)18-24(30)28-10-8-21(32-20-6-4-3-5-7-20)19(17-28)16-23(29)26-12-14-31-15-13-26/h3-7,9,11,19,21H,2,8,10,12-18H2,1H3/t19-,21-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 440.54 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenoxypiperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110079176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).