N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide

C28H33NO4 — CID 160950180

IUPACN-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
SMILESCC(=O)NCCCCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCCO
InChIInChI=1S/C28H33NO4/c1-21-25(12-8-13-27(21)23-9-4-3-5-10-23)20-33-26-15-14-24(28(19-26)32-18-17-30)11-6-7-16-29-22(2)31/h3-5,8-10,12-15,19,30H,6-7,11,16-18,20H2,1-2H3,(H,29,31)
InChIKeySVQPTMSRZQYRCY-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.07
Rot. Bonds12

About N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide

N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide (PubChem CID 160950180) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
PubChem CID160950180
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC NameN-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
SMILESCC(=O)NCCCCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCCO
InChIInChI=1S/C28H33NO4/c1-21-25(12-8-13-27(21)23-9-4-3-5-10-23)20-33-26-15-14-24(28(19-26)32-18-17-30)11-6-7-16-29-22(2)31/h3-5,8-10,12-15,19,30H,6-7,11,16-18,20H2,1-2H3,(H,29,31)
InChIKeySVQPTMSRZQYRCY-UHFFFAOYSA-N
XLogP5.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
CID 159681435
methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate
CID 118434905
2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid
CID 135369295
3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid
CID 118455333
4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide
CID 163941886
N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide
CID 118434860
N-[4-[6-[[3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]butyl]acetamide
CID 160722041
N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide
CID 144947421
methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
CID 175168684
methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate
CID 139489829
7-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-N-hydroxyheptanamide
CID 163322236
N-[2-[7-(4-naphthalen-2-yloxybutoxy)naphthalen-1-yl]ethyl]acetamide
CID 90888260

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide?
The IUPAC name of N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide (CID 160950180) is N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide.
What is the SMILES notation for N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide?
The canonical SMILES for N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide is CC(=O)NCCCCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCCO.
What is the InChIKey of N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide?
The InChIKey is SVQPTMSRZQYRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-21-25(12-8-13-27(21)23-9-4-3-5-10-23)20-33-26-15-14-24(28(19-26)32-18-17-30)11-6-7-16-29-22(2)31/h3-5,8-10,12-15,19,30H,6-7,11,16-18,20H2,1-2H3,(H,29,31).
What are the key properties of N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide?
N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide has a molecular weight of 447.58 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide is sourced from PubChem (CID 160950180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).