2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide

C25H35NO3 — CID 155534195

IUPAC2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide
SMILESCCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)N(C)C)c(C)c1
InChIInChI=1S/C25H35NO3/c1-7-13-25(14-8-2,20-9-11-22(27)18(3)15-20)21-10-12-23(19(4)16-21)29-17-24(28)26(5)6/h9-12,15-16,27H,7-8,13-14,17H2,1-6H3
InChIKeyNOWBVKVSLVRXAK-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.36
Rot. Bonds9

About 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide

2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide (PubChem CID 155534195) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide
PubChem CID155534195
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide
SMILESCCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)N(C)C)c(C)c1
InChIInChI=1S/C25H35NO3/c1-7-13-25(14-8-2,20-9-11-22(27)18(3)15-20)21-10-12-23(19(4)16-21)29-17-24(28)26(5)6/h9-12,15-16,27H,7-8,13-14,17H2,1-6H3
InChIKeyNOWBVKVSLVRXAK-UHFFFAOYSA-N
XLogP5.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Hydroxy-2-{4-[3-(4-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-3-Methylphenyl)pentan-3-Yl]-2-Methylphenoxy}acetamide
CID 60167574
Morpholine, 4-((2,4-dimethylphenoxy)acetyl)-
CID 876380
N-Hydroxy-2-{4-[3-(4-{[(2s)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-3-Methylphenyl)pentan-3-Yl]-2-Methylphenoxy}acetamide
CID 60167573
Ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
CID 155549053
Acetamide, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-N,N-diethyl-
CID 86318
N,N-diethyl-2-(4-phenylphenoxy)acetamide
CID 717707
N,N-dimethyl-2-[4-(1-methyl-1-phenylethyl)phenoxy]ethanamine oxalate
CID 2935624
4-[(Z)-1-[4-[2-(diethylamino)ethoxy]phenyl]hept-1-enyl]phenol
CID 10691268
4-[(Z)-1-[4-[2-(diethylamino)ethoxy]phenyl]hex-1-enyl]phenol
CID 10808997
4-[3-[4-[2-(Dimethylamino)ethoxy]phenyl]-1-adamantyl]phenol
CID 90644320
4-[4-[4-[2-(Dimethylamino)ethoxy]-3-methylphenyl]heptan-4-yl]-2-methylphenol
CID 137658509
4-[4-[4-[2-(Dimethylamino)ethoxy]-3-methylphenyl]heptan-4-yl]benzene-1,2-diol
CID 137661589

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide (CID 155534195) is 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide is CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)N(C)C)c(C)c1.
What is the InChIKey of 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide?
The InChIKey is NOWBVKVSLVRXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-7-13-25(14-8-2,20-9-11-22(27)18(3)15-20)21-10-12-23(19(4)16-21)29-17-24(28)26(5)6/h9-12,15-16,27H,7-8,13-14,17H2,1-6H3.
What are the key properties of 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide?
2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide has a molecular weight of 397.56 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 155534195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).