1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol

C28H39NO2 — CID 24942721

IUPAC1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol
SMILESCOc1ccc(C=C2CCCCC(CN(C)C)C2(O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H39NO2/c1-27(2,3)22-13-15-23(16-14-22)28(30)24(9-7-8-10-25(28)20-29(4)5)19-21-11-17-26(31-6)18-12-21/h11-19,25,30H,7-10,20H2,1-6H3
InChIKeyLVIQLAVBIIUMOI-UHFFFAOYSA-N
MW421.63 g/mol
LogP6.02
Rot. Bonds5

About 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol

1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol (PubChem CID 24942721) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol
PubChem CID24942721
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol
SMILESCOc1ccc(C=C2CCCCC(CN(C)C)C2(O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H39NO2/c1-27(2,3)22-13-15-23(16-14-22)28(30)24(9-7-8-10-25(28)20-29(4)5)19-21-11-17-26(31-6)18-12-21/h11-19,25,30H,7-10,20H2,1-6H3
InChIKeyLVIQLAVBIIUMOI-UHFFFAOYSA-N
XLogP6.02
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol (CID 24942721) is 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol is COc1ccc(C=C2CCCCC(CN(C)C)C2(O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol?
The InChIKey is LVIQLAVBIIUMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO2/c1-27(2,3)22-13-15-23(16-14-22)28(30)24(9-7-8-10-25(28)20-29(4)5)19-21-11-17-26(31-6)18-12-21/h11-19,25,30H,7-10,20H2,1-6H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol?
1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol has a molecular weight of 421.63 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]cycloheptan-1-ol is sourced from PubChem (CID 24942721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).