[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate

C17H24N2O3 — CID 9012463

IUPAC[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N\N2[C@@H](C)CCC[C@@H]2C)ccc1OC(C)=O
InChIInChI=1S/C17H24N2O3/c1-12-6-5-7-13(2)19(12)18-11-15-8-9-16(22-14(3)20)17(10-15)21-4/h8-13H,5-7H2,1-4H3/b18-11-/t12-,13-/m0/s1
InChIKeyCLHNFOIPWGXYPT-PWONOCEESA-N
MW304.39 g/mol
LogP3.22
Rot. Bonds4

About [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate

[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate (PubChem CID 9012463) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate
PubChem CID9012463
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N\N2[C@@H](C)CCC[C@@H]2C)ccc1OC(C)=O
InChIInChI=1S/C17H24N2O3/c1-12-6-5-7-13(2)19(12)18-11-15-8-9-16(22-14(3)20)17(10-15)21-4/h8-13H,5-7H2,1-4H3/b18-11-/t12-,13-/m0/s1
InChIKeyCLHNFOIPWGXYPT-PWONOCEESA-N
XLogP3.22
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 9012674
[4-[(2,6-dimethylpiperidin-1-yl)iminomethyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 23800450
4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenol
CID 135692372
2-[4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 9012679
4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-2,6-dimethoxyphenol
CID 135548581
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
[4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] acetate
CID 5419986
(Z)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanimine
CID 11926003
[4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 8979943
[4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 1381563
1-(5-bromo-2-methoxyphenyl)-N-(2,6-dimethylpiperidin-1-yl)methanimine
CID 23854347
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate (CID 9012463) is [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate is COc1cc(/C=N\N2[C@@H](C)CCC[C@@H]2C)ccc1OC(C)=O.
What is the InChIKey of [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate?
The InChIKey is CLHNFOIPWGXYPT-PWONOCEESA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-6-5-7-13(2)19(12)18-11-15-8-9-16(22-14(3)20)17(10-15)21-4/h8-13H,5-7H2,1-4H3/b18-11-/t12-,13-/m0/s1.
What are the key properties of [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate?
[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate has a molecular weight of 304.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 9012463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).