1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone

C22H33N3O3 — CID 94631749

IUPAC1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone
SMILESC[C@H]1CN(C(=O)c2ccc(NCC(=O)N3CCCCCCC3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H33N3O3/c1-17-15-25(16-18(2)28-17)22(27)19-8-10-20(11-9-19)23-14-21(26)24-12-6-4-3-5-7-13-24/h8-11,17-18,23H,3-7,12-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyPWOIPEDATQVVKA-ROUUACIJSA-N
MW387.52 g/mol
LogP3.14
Rot. Bonds4

About 1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone

1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone (PubChem CID 94631749) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone
PubChem CID94631749
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone
SMILESC[C@H]1CN(C(=O)c2ccc(NCC(=O)N3CCCCCCC3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H33N3O3/c1-17-15-25(16-18(2)28-17)22(27)19-8-10-20(11-9-19)23-14-21(26)24-12-6-4-3-5-7-13-24/h8-11,17-18,23H,3-7,12-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyPWOIPEDATQVVKA-ROUUACIJSA-N
XLogP3.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone with MolForge

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Related Compounds

1-(azepan-1-yl)-2-[4-(piperidine-1-carbonyl)anilino]ethanone
CID 54841440
2-[4-(4-methylpiperidine-1-carbonyl)anilino]-1-piperidin-1-ylethanone
CID 54831366
methyl 2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]acetate
CID 94631757
(2,6-dimethylmorpholin-4-yl)-[4-(ethylamino)phenyl]methanone
CID 62170652
(2,6-dimethylmorpholin-4-yl)-[4-(propylamino)phenyl]methanone
CID 62170653
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[4-[2-[(2S)-oxolan-2-yl]ethylamino]phenyl]methanone
CID 99828580
N-(2-bromophenyl)-2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]acetamide
CID 60538677
N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119744220

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone (CID 94631749) is 1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone is C[C@H]1CN(C(=O)c2ccc(NCC(=O)N3CCCCCCC3)cc2)C[C@H](C)O1.
What is the InChIKey of 1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone?
The InChIKey is PWOIPEDATQVVKA-ROUUACIJSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-17-15-25(16-18(2)28-17)22(27)19-8-10-20(11-9-19)23-14-21(26)24-12-6-4-3-5-7-13-24/h8-11,17-18,23H,3-7,12-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone?
1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone has a molecular weight of 387.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethanone is sourced from PubChem (CID 94631749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).