4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol

C21H27N2O3+ — CID 135598202

IUPAC4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
SMILESCOc1ccc([C@@H](C/N=C/c2cc(OC)ccc2O)[NH+]2CCCC2)cc1
InChIInChI=1S/C21H26N2O3/c1-25-18-7-5-16(6-8-18)20(23-11-3-4-12-23)15-22-14-17-13-19(26-2)9-10-21(17)24/h5-10,13-14,20,24H,3-4,11-12,15H2,1-2H3/p+1/b22-14+/t20-/m1/s1
InChIKeyDXHXRDUGPFXIRD-YRXLECQKSA-O
MW355.46 g/mol
LogP2.25
Rot. Bonds7

About 4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol

4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol (PubChem CID 135598202) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
PubChem CID135598202
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Name4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
SMILESCOc1ccc([C@@H](C/N=C/c2cc(OC)ccc2O)[NH+]2CCCC2)cc1
InChIInChI=1S/C21H26N2O3/c1-25-18-7-5-16(6-8-18)20(23-11-3-4-12-23)15-22-14-17-13-19(26-2)9-10-21(17)24/h5-10,13-14,20,24H,3-4,11-12,15H2,1-2H3/p+1/b22-14+/t20-/m1/s1
InChIKeyDXHXRDUGPFXIRD-YRXLECQKSA-O
XLogP2.25
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
CID 135596196
2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135598194
4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135758278
4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]iminomethyl]phenol
CID 135596201
2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757984
2-[[(2R)-2-(diethylamino)-2-phenylethyl]iminomethyl]-4-methoxyphenol
CID 135758257
[(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 135596433
4-chloro-2-[[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]iminomethyl]phenol
CID 135596533
2-[[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]-4-methoxyphenol
CID 137231962
4-methoxy-2-(2-sulfanylethyliminomethyl)phenol
CID 137210775
4-methoxy-2-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758319
2-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757942

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol?
The IUPAC name of 4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol (CID 135598202) is 4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol.
What is the SMILES notation for 4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol?
The canonical SMILES for 4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol is COc1ccc([C@@H](C/N=C/c2cc(OC)ccc2O)[NH+]2CCCC2)cc1.
What is the InChIKey of 4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol?
The InChIKey is DXHXRDUGPFXIRD-YRXLECQKSA-O. The full InChI is InChI=1S/C21H26N2O3/c1-25-18-7-5-16(6-8-18)20(23-11-3-4-12-23)15-22-14-17-13-19(26-2)9-10-21(17)24/h5-10,13-14,20,24H,3-4,11-12,15H2,1-2H3/p+1/b22-14+/t20-/m1/s1.
What are the key properties of 4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol?
4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol has a molecular weight of 355.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol is sourced from PubChem (CID 135598202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).