3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one

C21H31N3O3 — CID 52512933

IUPAC3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)C2CCN(C(=O)CCNc3ccccc3)CC2)C[C@H](C)O1
InChIInChI=1S/C21H31N3O3/c1-16-14-24(15-17(2)27-16)21(26)18-9-12-23(13-10-18)20(25)8-11-22-19-6-4-3-5-7-19/h3-7,16-18,22H,8-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyGJTRDBNIBUFJFX-IRXDYDNUSA-N
MW373.50 g/mol
LogP2.36
Rot. Bonds5

About 3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one

3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one (PubChem CID 52512933) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one
PubChem CID52512933
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)C2CCN(C(=O)CCNc3ccccc3)CC2)C[C@H](C)O1
InChIInChI=1S/C21H31N3O3/c1-16-14-24(15-17(2)27-16)21(26)18-9-12-23(13-10-18)20(25)8-11-22-19-6-4-3-5-7-19/h3-7,16-18,22H,8-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyGJTRDBNIBUFJFX-IRXDYDNUSA-N
XLogP2.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-anilino-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 51122405
N-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 55849652
1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 51942632
2-(4-bromophenyl)-1-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]ethanone
CID 51942616
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 1190402
4-cyclohexyl-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 55673832
(2S,6R)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 42545481
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584
3-(3,4-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 55672944
1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-3-phenylurea
CID 17476451
1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 55683627
2-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzamide
CID 18135466

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one (CID 52512933) is 3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one is C[C@H]1CN(C(=O)C2CCN(C(=O)CCNc3ccccc3)CC2)C[C@H](C)O1.
What is the InChIKey of 3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one?
The InChIKey is GJTRDBNIBUFJFX-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16-14-24(15-17(2)27-16)21(26)18-9-12-23(13-10-18)20(25)8-11-22-19-6-4-3-5-7-19/h3-7,16-18,22H,8-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one?
3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one has a molecular weight of 373.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 52512933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).