4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C23H32N3O5+ — CID 135828717

IUPAC4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCCOc1ccc([C@H](C/N=C/c2c(CO)cnc(C)c2O)[NH+]2CCOCC2)cc1OC
InChIInChI=1S/C23H31N3O5/c1-4-31-21-6-5-17(11-22(21)29-3)20(26-7-9-30-10-8-26)14-24-13-19-18(15-27)12-25-16(2)23(19)28/h5-6,11-13,20,27-28H,4,7-10,14-15H2,1-3H3/p+1/b24-13+/t20-/m0/s1
InChIKeyZWZLCWYBLOFCNB-AFEQLLIESA-O
MW430.53 g/mol
LogP1.07
Rot. Bonds9

About 4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 135828717) has the molecular formula C23H32N3O5+ and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID135828717
Molecular FormulaC23H32N3O5+
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC Name4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCCOc1ccc([C@H](C/N=C/c2c(CO)cnc(C)c2O)[NH+]2CCOCC2)cc1OC
InChIInChI=1S/C23H31N3O5/c1-4-31-21-6-5-17(11-22(21)29-3)20(26-7-9-30-10-8-26)14-24-13-19-18(15-27)12-25-16(2)23(19)28/h5-6,11-13,20,27-28H,4,7-10,14-15H2,1-3H3/p+1/b24-13+/t20-/m0/s1
InChIKeyZWZLCWYBLOFCNB-AFEQLLIESA-O
XLogP1.07
TPSA97.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-6-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
CID 135596340
5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol
CID 135828813
5-(hydroxymethyl)-4-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol
CID 135828528
3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135673647
4-[[4-[(dimethylamino)methyl]phenyl]methyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135829045
4-[(4-chloro-2,5-dimethoxyphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828789
5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol
CID 135828679
[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135828857
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2Z)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136897368
2-amino-2-(4-ethoxy-3-methoxyphenyl)ethanol
CID 77128086
4-[(2,4-dichlorophenyl)methyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828586
5-(hydroxymethyl)-2-methyl-4-(pyridin-2-ylmethyliminomethyl)pyridin-3-ol
CID 135828521

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 135828717) is 4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is CCOc1ccc([C@H](C/N=C/c2c(CO)cnc(C)c2O)[NH+]2CCOCC2)cc1OC.
What is the InChIKey of 4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is ZWZLCWYBLOFCNB-AFEQLLIESA-O. The full InChI is InChI=1S/C23H31N3O5/c1-4-31-21-6-5-17(11-22(21)29-3)20(26-7-9-30-10-8-26)14-24-13-19-18(15-27)12-25-16(2)23(19)28/h5-6,11-13,20,27-28H,4,7-10,14-15H2,1-3H3/p+1/b24-13+/t20-/m0/s1.
What are the key properties of 4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 430.53 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 135828717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).