[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

C24H30N2O5 — CID 9012674

IUPAC[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\N3[C@@H](C)CCC[C@@H]3C)cc2OC)cc1OC
InChIInChI=1S/C24H30N2O5/c1-16-7-6-8-17(2)26(16)25-15-18-9-11-21(22(13-18)29-4)31-24(27)19-10-12-20(28-3)23(14-19)30-5/h9-17H,6-8H2,1-5H3/b25-15-/t16-,17-/m0/s1
InChIKeyPAORCDUCIYUFGA-BGUDMJIUSA-N
MW426.51 g/mol
LogP4.53
Rot. Bonds7

About [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (PubChem CID 9012674) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
PubChem CID9012674
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N\N3[C@@H](C)CCC[C@@H]3C)cc2OC)cc1OC
InChIInChI=1S/C24H30N2O5/c1-16-7-6-8-17(2)26(16)25-15-18-9-11-21(22(13-18)29-4)31-24(27)19-10-12-20(28-3)23(14-19)30-5/h9-17H,6-8H2,1-5H3/b25-15-/t16-,17-/m0/s1
InChIKeyPAORCDUCIYUFGA-BGUDMJIUSA-N
XLogP4.53
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2,6-dimethylpiperidin-1-yl)iminomethyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 23800450
[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 9012463
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
N-(2,6-dimethylpiperidin-1-yl)-1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 23878734
4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-2,6-dimethoxyphenol
CID 135548581
1-(3,4-dimethoxyphenyl)-N-(2,6-dimethylpiperidin-1-yl)ethanimine
CID 23996321
(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
(E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium
CID 9058127
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
[4-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6114254
[2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate
CID 881723

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (CID 9012674) is [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N\N3[C@@H](C)CCC[C@@H]3C)cc2OC)cc1OC.
What is the InChIKey of [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The InChIKey is PAORCDUCIYUFGA-BGUDMJIUSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16-7-6-8-17(2)26(16)25-15-18-9-11-21(22(13-18)29-4)31-24(27)19-10-12-20(28-3)23(14-19)30-5/h9-17H,6-8H2,1-5H3/b25-15-/t16-,17-/m0/s1.
What are the key properties of [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate has a molecular weight of 426.51 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 9012674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).