3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one

C27H39NO4 — CID 14369310

IUPAC3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one
SMILESCCC(C)(C)NCC(O)COc1cc(CCC(=O)c2c(C)cc(C)cc2C)ccc1OC
InChIInChI=1S/C27H39NO4/c1-8-27(5,6)28-16-22(29)17-32-25-15-21(10-12-24(25)31-7)9-11-23(30)26-19(3)13-18(2)14-20(26)4/h10,12-15,22,28-29H,8-9,11,16-17H2,1-7H3
InChIKeyDVXOPCNXCFBEHI-UHFFFAOYSA-N
MW441.61 g/mol
LogP4.95
Rot. Bonds12

About 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one

3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one (PubChem CID 14369310) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one
PubChem CID14369310
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one
SMILESCCC(C)(C)NCC(O)COc1cc(CCC(=O)c2c(C)cc(C)cc2C)ccc1OC
InChIInChI=1S/C27H39NO4/c1-8-27(5,6)28-16-22(29)17-32-25-15-21(10-12-24(25)31-7)9-11-23(30)26-19(3)13-18(2)14-20(26)4/h10,12-15,22,28-29H,8-9,11,16-17H2,1-7H3
InChIKeyDVXOPCNXCFBEHI-UHFFFAOYSA-N
XLogP4.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride
CID 161436515
3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one
CID 154399487
3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-(2-methylphenoxy)propyl]propanamide
CID 84564084
3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 10802865
1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid
CID 24905848
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
CID 2441770
1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-(2-methylbutan-2-ylamino)propan-2-ol
CID 47007175
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone
CID 11114434
1-(3-ethylpentan-3-ylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 65038779

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one?
The IUPAC name of 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one (CID 14369310) is 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one.
What is the SMILES notation for 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one?
The canonical SMILES for 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one is CCC(C)(C)NCC(O)COc1cc(CCC(=O)c2c(C)cc(C)cc2C)ccc1OC.
What is the InChIKey of 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one?
The InChIKey is DVXOPCNXCFBEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4/c1-8-27(5,6)28-16-22(29)17-32-25-15-21(10-12-24(25)31-7)9-11-23(30)26-19(3)13-18(2)14-20(26)4/h10,12-15,22,28-29H,8-9,11,16-17H2,1-7H3.
What are the key properties of 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one?
3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one has a molecular weight of 441.61 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(2,4,6-trimethylphenyl)propan-1-one is sourced from PubChem (CID 14369310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).