2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one

C20H31NO3 — CID 23276381

IUPAC2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one
SMILESCc1cc(OCCN(C)C)c(C(C)C)cc1OC1CCCCC1=O
InChIInChI=1S/C20H31NO3/c1-14(2)16-13-19(24-18-9-7-6-8-17(18)22)15(3)12-20(16)23-11-10-21(4)5/h12-14,18H,6-11H2,1-5H3
InChIKeyXGBVKXJXCPJPBR-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.95
Rot. Bonds7

About 2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one

2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one (PubChem CID 23276381) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one
PubChem CID23276381
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one
SMILESCc1cc(OCCN(C)C)c(C(C)C)cc1OC1CCCCC1=O
InChIInChI=1S/C20H31NO3/c1-14(2)16-13-19(24-18-9-7-6-8-17(18)22)15(3)12-20(16)23-11-10-21(4)5/h12-14,18H,6-11H2,1-5H3
InChIKeyXGBVKXJXCPJPBR-UHFFFAOYSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one?
The IUPAC name of 2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one (CID 23276381) is 2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one is Cc1cc(OCCN(C)C)c(C(C)C)cc1OC1CCCCC1=O.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one?
The InChIKey is XGBVKXJXCPJPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-14(2)16-13-19(24-18-9-7-6-8-17(18)22)15(3)12-20(16)23-11-10-21(4)5/h12-14,18H,6-11H2,1-5H3.
What are the key properties of 2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one?
2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one has a molecular weight of 333.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenoxy]cyclohexan-1-one is sourced from PubChem (CID 23276381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).