(6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol

C21H27NO2S — CID 69340465

IUPAC(6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol
SMILESCOc1ccc(/C=C2\CCCC(CN(C)C)C2(O)c2cccs2)cc1
InChIInChI=1S/C21H27NO2S/c1-22(2)15-18-7-4-6-17(21(18,23)20-8-5-13-25-20)14-16-9-11-19(24-3)12-10-16/h5,8-14,18,23H,4,6-7,15H2,1-3H3/b17-14+
InChIKeyBBUPSRGCNXSJEA-SAPNQHFASA-N
MW357.52 g/mol
LogP4.39
Rot. Bonds5

About (6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol

(6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol (PubChem CID 69340465) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol
PubChem CID69340465
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol
SMILESCOc1ccc(/C=C2\CCCC(CN(C)C)C2(O)c2cccs2)cc1
InChIInChI=1S/C21H27NO2S/c1-22(2)15-18-7-4-6-17(21(18,23)20-8-5-13-25-20)14-16-9-11-19(24-3)12-10-16/h5,8-14,18,23H,4,6-7,15H2,1-3H3/b17-14+
InChIKeyBBUPSRGCNXSJEA-SAPNQHFASA-N
XLogP4.39
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylidene-6-[(dimethylamino)methyl]-1-thiophen-2-ylcyclohexan-1-ol
CID 69339564
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-ol
CID 69339801
1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol
CID 69339711
1-(cyclohexylmethyl)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-ol;2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-ol
CID 157378321
(6E)-1-cyclopentyl-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-ol
CID 69339937
(6E)-1-(cyclohexylmethyl)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-ol
CID 69340426
1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol
CID 24942721
(6E)-1-benzyl-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-ol
CID 69339642
1-cyclopentyl-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol
CID 69338735
(7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol
CID 69339607
2-benzylidene-6-[(dimethylamino)methyl]-1-phenylcyclohexan-1-ol
CID 69338917
2-[(dimethylamino)methyl]-1-(2-methoxyphenyl)-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol
CID 69340248

Frequently Asked Questions

What is the IUPAC name of (6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol?
The IUPAC name of (6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol (CID 69340465) is (6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol.
What is the SMILES notation for (6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol?
The canonical SMILES for (6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol is COc1ccc(/C=C2\CCCC(CN(C)C)C2(O)c2cccs2)cc1.
What is the InChIKey of (6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol?
The InChIKey is BBUPSRGCNXSJEA-SAPNQHFASA-N. The full InChI is InChI=1S/C21H27NO2S/c1-22(2)15-18-7-4-6-17(21(18,23)20-8-5-13-25-20)14-16-9-11-19(24-3)12-10-16/h5,8-14,18,23H,4,6-7,15H2,1-3H3/b17-14+.
What are the key properties of (6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol?
(6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol has a molecular weight of 357.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-[(dimethylamino)methyl]-6-[(4-methoxyphenyl)methylidene]-1-thiophen-2-ylcyclohexan-1-ol is sourced from PubChem (CID 69340465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).