1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone

C22H37NO2 — CID 2187630

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone
SMILESCCCN(CCC)CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H37NO2/c1-9-11-23(12-10-2)15-19(24)16-13-17(21(3,4)5)20(25)18(14-16)22(6,7)8/h13-14,25H,9-12,15H2,1-8H3
InChIKeyKSAJFIJJDQAVCL-UHFFFAOYSA-N
MW347.54 g/mol
LogP5.29
Rot. Bonds7

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone (PubChem CID 2187630) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone
PubChem CID2187630
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone
SMILESCCCN(CCC)CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H37NO2/c1-9-11-23(12-10-2)15-19(24)16-13-17(21(3,4)5)20(25)18(14-16)22(6,7)8/h13-14,25H,9-12,15H2,1-8H3
InChIKeyKSAJFIJJDQAVCL-UHFFFAOYSA-N
XLogP5.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
2-bromo-1-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethanone
CID 86631892
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one
CID 57118009
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone (CID 2187630) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone is CCCN(CCC)CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone?
The InChIKey is KSAJFIJJDQAVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-9-11-23(12-10-2)15-19(24)16-13-17(21(3,4)5)20(25)18(14-16)22(6,7)8/h13-14,25H,9-12,15H2,1-8H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone has a molecular weight of 347.54 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone is sourced from PubChem (CID 2187630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).