3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one

C23H34N2O4 — CID 125010904

IUPAC3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCOCC2)C1
InChIInChI=1S/C23H34N2O4/c1-19(2)15-21(26)25-10-6-9-23(17-25,18-29-20-7-4-3-5-8-20)16-22(27)24-11-13-28-14-12-24/h3-5,7-8,19H,6,9-18H2,1-2H3/t23-/m0/s1
InChIKeyVMLWBKFBQKBUCZ-QHCPKHFHSA-N
MW402.54 g/mol
LogP2.97
Rot. Bonds7

About 3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one

3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one (PubChem CID 125010904) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
PubChem CID125010904
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCOCC2)C1
InChIInChI=1S/C23H34N2O4/c1-19(2)15-21(26)25-10-6-9-23(17-25,18-29-20-7-4-3-5-8-20)16-22(27)24-11-13-28-14-12-24/h3-5,7-8,19H,6,9-18H2,1-2H3/t23-/m0/s1
InChIKeyVMLWBKFBQKBUCZ-QHCPKHFHSA-N
XLogP2.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

3-methyl-1-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 124945844
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 155990434
(2R)-1-[(3R)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125010577
(2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125010579
2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124982974
2-[(3R)-1-benzoyl-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124946304
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081704
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124990225
1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 124944454
1-morpholin-4-yl-2-[3-(phenoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]ethanone
CID 110081692
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
1-[3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 110081460

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one (CID 125010904) is 3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCOCC2)C1.
What is the InChIKey of 3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one?
The InChIKey is VMLWBKFBQKBUCZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-19(2)15-21(26)25-10-6-9-23(17-25,18-29-20-7-4-3-5-8-20)16-22(27)24-11-13-28-14-12-24/h3-5,7-8,19H,6,9-18H2,1-2H3/t23-/m0/s1.
What are the key properties of 3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one?
3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one has a molecular weight of 402.54 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 125010904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).