3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C21H27NO3 — CID 13275318

IUPAC3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCOC(c1ccc(N(C)C)cc1)c1ccc(C(C)C)cc(=O)c1O
InChIInChI=1S/C21H27NO3/c1-6-25-21(15-7-10-17(11-8-15)22(4)5)18-12-9-16(14(2)3)13-19(23)20(18)24/h7-14,21H,6H2,1-5H3,(H,23,24)
InChIKeyWRGMNDQXKDCQNU-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.07
Rot. Bonds6

About 3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 13275318) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID13275318
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCOC(c1ccc(N(C)C)cc1)c1ccc(C(C)C)cc(=O)c1O
InChIInChI=1S/C21H27NO3/c1-6-25-21(15-7-10-17(11-8-15)22(4)5)18-12-9-16(14(2)3)13-19(23)20(18)24/h7-14,21H,6H2,1-5H3,(H,23,24)
InChIKeyWRGMNDQXKDCQNU-UHFFFAOYSA-N
XLogP4.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 13275318) is 3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CCOC(c1ccc(N(C)C)cc1)c1ccc(C(C)C)cc(=O)c1O.
What is the InChIKey of 3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is WRGMNDQXKDCQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-6-25-21(15-7-10-17(11-8-15)22(4)5)18-12-9-16(14(2)3)13-19(23)20(18)24/h7-14,21H,6H2,1-5H3,(H,23,24).
What are the key properties of 3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 341.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)phenyl]-ethoxymethyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13275318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).