2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol

C21H27NO3 — CID 92878226

IUPAC2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol
SMILESCOc1ccc([C@@H]2CCCCCN2Cc2cccc(OC)c2O)cc1
InChIInChI=1S/C21H27NO3/c1-24-18-12-10-16(11-13-18)19-8-4-3-5-14-22(19)15-17-7-6-9-20(25-2)21(17)23/h6-7,9-13,19,23H,3-5,8,14-15H2,1-2H3/t19-/m0/s1
InChIKeyOIOKZZVVQKBMBO-IBGZPJMESA-N
MW341.45 g/mol
LogP4.53
Rot. Bonds5

About 2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol

2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol (PubChem CID 92878226) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol
PubChem CID92878226
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol
SMILESCOc1ccc([C@@H]2CCCCCN2Cc2cccc(OC)c2O)cc1
InChIInChI=1S/C21H27NO3/c1-24-18-12-10-16(11-13-18)19-8-4-3-5-14-22(19)15-17-7-6-9-20(25-2)21(17)23/h6-7,9-13,19,23H,3-5,8,14-15H2,1-2H3/t19-/m0/s1
InChIKeyOIOKZZVVQKBMBO-IBGZPJMESA-N
XLogP4.53
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol
CID 92878225
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878125
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878124
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
CID 92878171
[4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 110008065
2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 94447514
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
1-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 20895836
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-pentan-3-ylacetamide
CID 18094941
2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 46036949

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol (CID 92878226) is 2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol is COc1ccc([C@@H]2CCCCCN2Cc2cccc(OC)c2O)cc1.
What is the InChIKey of 2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol?
The InChIKey is OIOKZZVVQKBMBO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27NO3/c1-24-18-12-10-16(11-13-18)19-8-4-3-5-14-22(19)15-17-7-6-9-20(25-2)21(17)23/h6-7,9-13,19,23H,3-5,8,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol?
2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol has a molecular weight of 341.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol is sourced from PubChem (CID 92878226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).