5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate

C25H34NO5- — CID 157479704

IUPAC5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate
SMILESCC(=O)[O-].Cc1cc(OCC(=O)CCCN)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C23H31NO3.C2H4O2/c1-15(2)21-12-18(7-8-23(21)26)13-22-16(3)10-20(11-17(22)4)27-14-19(25)6-5-9-24;1-2(3)4/h7-8,10-12,15,26H,5-6,9,13-14,24H2,1-4H3;1H3,(H,3,4)/p-1
InChIKeyLWAYEIGYGHDXPD-UHFFFAOYSA-M
MW428.55 g/mol
LogP3.17
Rot. Bonds9

About 5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate

5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate (PubChem CID 157479704) has the molecular formula C25H34NO5- and a molecular weight of 428.55 g/mol. Its IUPAC name is 5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate.

Molecular Properties

Compound Name5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate
PubChem CID157479704
Molecular FormulaC25H34NO5-
Molecular Weight428.55 g/mol
Exact Mass428.24
IUPAC Name5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate
SMILESCC(=O)[O-].Cc1cc(OCC(=O)CCCN)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C23H31NO3.C2H4O2/c1-15(2)21-12-18(7-8-23(21)26)13-22-16(3)10-20(11-17(22)4)27-14-19(25)6-5-9-24;1-2(3)4/h7-8,10-12,15,26H,5-6,9,13-14,24H2,1-4H3;1H3,(H,3,4)/p-1
InChIKeyLWAYEIGYGHDXPD-UHFFFAOYSA-M
XLogP3.17
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 159565620
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one
CID 159161743
propyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122498822
1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 157389999
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid
CID 122498824
5-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-4-oxopentane-1-sulfonic acid
CID 161036666
(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride
CID 162651838
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
4-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 67041844

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate?
The IUPAC name of 5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate (CID 157479704) is 5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate.
What is the SMILES notation for 5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate?
The canonical SMILES for 5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate is CC(=O)[O-].Cc1cc(OCC(=O)CCCN)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate?
The InChIKey is LWAYEIGYGHDXPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31NO3.C2H4O2/c1-15(2)21-12-18(7-8-23(21)26)13-22-16(3)10-20(11-17(22)4)27-14-19(25)6-5-9-24;1-2(3)4/h7-8,10-12,15,26H,5-6,9,13-14,24H2,1-4H3;1H3,(H,3,4)/p-1.
What are the key properties of 5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate?
5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate has a molecular weight of 428.55 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]pentan-2-one acetate is sourced from PubChem (CID 157479704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).