2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone

C21H31N3O4 — CID 9012679

IUPAC2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
SMILESCOc1cc(/C=N\N2[C@H](C)CCC[C@@H]2C)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C21H31N3O4/c1-16-5-4-6-17(2)24(16)22-14-18-7-8-19(20(13-18)26-3)28-15-21(25)23-9-11-27-12-10-23/h7-8,13-14,16-17H,4-6,9-12,15H2,1-3H3/b22-14-/t16-,17+
InChIKeyDFIPYGSCKWXVNV-UCGBDNTHSA-N
MW389.50 g/mol
LogP2.53
Rot. Bonds6

About 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone

2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone (PubChem CID 9012679) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
PubChem CID9012679
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
SMILESCOc1cc(/C=N\N2[C@H](C)CCC[C@@H]2C)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C21H31N3O4/c1-16-5-4-6-17(2)24(16)22-14-18-7-8-19(20(13-18)26-3)28-15-21(25)23-9-11-27-12-10-23/h7-8,13-14,16-17H,4-6,9-12,15H2,1-3H3/b22-14-/t16-,17+
InChIKeyDFIPYGSCKWXVNV-UCGBDNTHSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 9012463
2-[2-methoxy-4-[(Z)-[(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 9059552
[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 9012674
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
2-[2-methoxy-4-[[(2-methylcyclopentyl)amino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 119123900
5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4906451
4-fluoro-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 9016723
2-(4-bromo-2-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 169336855
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 91689789
4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenol
CID 135692372
N-(2,6-dimethylpiperidin-1-yl)-1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 23878734
2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 126200051

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone (CID 9012679) is 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone is COc1cc(/C=N\N2[C@H](C)CCC[C@@H]2C)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
The InChIKey is DFIPYGSCKWXVNV-UCGBDNTHSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-16-5-4-6-17(2)24(16)22-14-18-7-8-19(20(13-18)26-3)28-15-21(25)23-9-11-27-12-10-23/h7-8,13-14,16-17H,4-6,9-12,15H2,1-3H3/b22-14-/t16-,17+.
What are the key properties of 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone has a molecular weight of 389.50 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 9012679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).