N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide

C26H32N2O3S — CID 42437493

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide
SMILESC[C@@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC(C)(C)CO
InChIInChI=1S/C26H32N2O3S/c1-19(24-11-8-14-32-24)28(4)16-22-15-21(20-9-6-5-7-10-20)12-13-23(22)31-17-25(30)27-26(2,3)18-29/h5-15,19,29H,16-18H2,1-4H3,(H,27,30)/t19-/m0/s1
InChIKeyJVXPRKQBTFCTBH-IBGZPJMESA-N
MW452.62 g/mol
LogP4.87
Rot. Bonds10

About N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide

N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide (PubChem CID 42437493) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide
PubChem CID42437493
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide
SMILESC[C@@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC(C)(C)CO
InChIInChI=1S/C26H32N2O3S/c1-19(24-11-8-14-32-24)28(4)16-22-15-21(20-9-6-5-7-10-20)12-13-23(22)31-17-25(30)27-26(2,3)18-29/h5-15,19,29H,16-18H2,1-4H3,(H,27,30)/t19-/m0/s1
InChIKeyJVXPRKQBTFCTBH-IBGZPJMESA-N
XLogP4.87
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[[methyl-[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]-4-phenylphenoxy]ethanone
CID 98346243
2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 122562095
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 56828599
3-[[2-(2-hydroxyethoxy)phenyl]methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 111459238
2-[2-[(dimethylamino)methyl]-4-phenylphenoxy]-N-[(2-methoxyphenyl)methyl]acetamide
CID 42481778
2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 65339650
2-(2-chloro-4-phenylphenoxy)-N-methylacetamide
CID 17466417
2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 98151500
2-(4-phenyl-2-prop-2-enylphenoxy)acetohydrazide
CID 54848554
2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 118759953
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-(4-phenylphenyl)acetamide
CID 4807612
N-(2-amino-2-methylpropyl)-2-(2-chloro-4-phenylphenoxy)acetamide;hydrochloride
CID 119627165

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide (CID 42437493) is N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide is C[C@@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC(C)(C)CO.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide?
The InChIKey is JVXPRKQBTFCTBH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-19(24-11-8-14-32-24)28(4)16-22-15-21(20-9-6-5-7-10-20)12-13-23(22)31-17-25(30)27-26(2,3)18-29/h5-15,19,29H,16-18H2,1-4H3,(H,27,30)/t19-/m0/s1.
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide?
N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide has a molecular weight of 452.62 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide is sourced from PubChem (CID 42437493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).