1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one

C27H39NO4 — CID 58390414

IUPAC1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one
SMILESCOc1cc(CO)ccc1C(NC(C)(C)C)c1ccc(OCC(=O)CCC(C)(C)C)cc1
InChIInChI=1S/C27H39NO4/c1-26(2,3)15-14-21(30)18-32-22-11-9-20(10-12-22)25(28-27(4,5)6)23-13-8-19(17-29)16-24(23)31-7/h8-13,16,25,28-29H,14-15,17-18H2,1-7H3
InChIKeyNZMFPRHEFDVKPP-UHFFFAOYSA-N
MW441.61 g/mol
LogP5.44
Rot. Bonds10

About 1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one

1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one (PubChem CID 58390414) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is 1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one
PubChem CID58390414
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one
SMILESCOc1cc(CO)ccc1C(NC(C)(C)C)c1ccc(OCC(=O)CCC(C)(C)C)cc1
InChIInChI=1S/C27H39NO4/c1-26(2,3)15-14-21(30)18-32-22-11-9-20(10-12-22)25(28-27(4,5)6)23-13-8-19(17-29)16-24(23)31-7/h8-13,16,25,28-29H,14-15,17-18H2,1-7H3
InChIKeyNZMFPRHEFDVKPP-UHFFFAOYSA-N
XLogP5.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one with MolForge

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Related Compounds

2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid
CID 87765719
[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methanol
CID 54958038
N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetamide
CID 142609037
2-[4-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-(4-hydroxy-2-methoxyphenyl)methyl]phenoxy]-N-methylacetamide
CID 142072161
2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid
CID 20678011
tert-butyl 3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanoate
CID 107742324
[3-methoxy-4-[4-[1-(methylamino)ethyl]phenoxy]phenyl]methanol
CID 107743378
2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]ethanamine
CID 59913022
2-(4-tert-butylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329495
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate
CID 58904384
2-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(1-phenylethyl)acetamide
CID 19621809
4-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-methyl-5-oxopentan-2-yl)butanamide
CID 178083581

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one?
The IUPAC name of 1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one (CID 58390414) is 1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one.
What is the SMILES notation for 1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one?
The canonical SMILES for 1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one is COc1cc(CO)ccc1C(NC(C)(C)C)c1ccc(OCC(=O)CCC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one?
The InChIKey is NZMFPRHEFDVKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4/c1-26(2,3)15-14-21(30)18-32-22-11-9-20(10-12-22)25(28-27(4,5)6)23-13-8-19(17-29)16-24(23)31-7/h8-13,16,25,28-29H,14-15,17-18H2,1-7H3.
What are the key properties of 1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one?
1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one has a molecular weight of 441.61 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one is sourced from PubChem (CID 58390414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).