N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate

C28H33N3O8 — CID 139075586

IUPACN-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate
SMILESCC(=O)Nc1ccc(OCC(O)(COc2ccc(NC(C)=O)cc2)COc2ccc(NC(C)=O)cc2)cc1.O
InChIInChI=1S/C28H31N3O7.H2O/c1-19(32)29-22-4-10-25(11-5-22)36-16-28(35,17-37-26-12-6-23(7-13-26)30-20(2)33)18-38-27-14-8-24(9-15-27)31-21(3)34;/h4-15,35H,16-18H2,1-3H3,(H,29,32)(H,30,33)(H,31,34);1H2
InChIKeyOXPYSFVGNLPBQW-UHFFFAOYSA-N
MW539.59 g/mol
LogP3.01
Rot. Bonds12

About N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate

N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate (PubChem CID 139075586) has the molecular formula C28H33N3O8 and a molecular weight of 539.59 g/mol. Its IUPAC name is N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate.

Molecular Properties

Compound NameN-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate
PubChem CID139075586
Molecular FormulaC28H33N3O8
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC NameN-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate
SMILESCC(=O)Nc1ccc(OCC(O)(COc2ccc(NC(C)=O)cc2)COc2ccc(NC(C)=O)cc2)cc1.O
InChIInChI=1S/C28H31N3O7.H2O/c1-19(32)29-22-4-10-25(11-5-22)36-16-28(35,17-37-26-12-6-23(7-13-26)30-20(2)33)18-38-27-14-8-24(9-15-27)31-21(3)34;/h4-15,35H,16-18H2,1-3H3,(H,29,32)(H,30,33)(H,31,34);1H2
InChIKeyOXPYSFVGNLPBQW-UHFFFAOYSA-N
XLogP3.01
TPSA166.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-hydroxy-2-methylpropoxy)phenyl]acetamide
CID 60879910
2-(4-acetamidophenoxy)-N-(4-acetamidophenyl)acetamide
CID 7203623
N-[4-[3-(cyclopropylamino)-2-hydroxy-2-methylpropoxy]phenyl]acetamide
CID 66336225
2-(4-acetamidophenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 134010386
N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
N-[4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]acetamide
CID 114265317
3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-pyridin-2-ylpropanamide
CID 58860966
N-[4-(2-(113C)ethoxyethoxy)phenyl]acetamide
CID 54301804
N-(4-but-3-enoxyphenyl)acetamide
CID 11195080
(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 58594527
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate?
The IUPAC name of N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate (CID 139075586) is N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate.
What is the SMILES notation for N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate?
The canonical SMILES for N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate is CC(=O)Nc1ccc(OCC(O)(COc2ccc(NC(C)=O)cc2)COc2ccc(NC(C)=O)cc2)cc1.O.
What is the InChIKey of N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate?
The InChIKey is OXPYSFVGNLPBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7.H2O/c1-19(32)29-22-4-10-25(11-5-22)36-16-28(35,17-37-26-12-6-23(7-13-26)30-20(2)33)18-38-27-14-8-24(9-15-27)31-21(3)34;/h4-15,35H,16-18H2,1-3H3,(H,29,32)(H,30,33)(H,31,34);1H2.
What are the key properties of N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate?
N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate has a molecular weight of 539.59 g/mol, XLogP of 3.01, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-acetamidophenoxy)-2-[(4-acetamidophenoxy)methyl]-2-hydroxypropoxy]phenyl]acetamide;hydrate is sourced from PubChem (CID 139075586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).