5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide

C25H37NO4 — CID 11315993

IUPAC5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)C)o1
InChIInChI=1S/C25H37NO4/c1-9-25(10-2,22-14-13-20(30-22)23(28)26(7)8)18-11-12-19(17(3)15-18)29-16-21(27)24(4,5)6/h11-15,21,27H,9-10,16H2,1-8H3
InChIKeyMPDVTNXXSDPSQK-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.18
Rot. Bonds8

About 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide

5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide (PubChem CID 11315993) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide
PubChem CID11315993
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide
SMILESCCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)C)o1
InChIInChI=1S/C25H37NO4/c1-9-25(10-2,22-14-13-20(30-22)23(28)26(7)8)18-11-12-19(17(3)15-18)29-16-21(27)24(4,5)6/h11-15,21,27H,9-10,16H2,1-8H3
InChIKeyMPDVTNXXSDPSQK-UHFFFAOYSA-N
XLogP5.18
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[3-[4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-1-benzofuran-5-carbonyl]-methylamino]acetic acid
CID 11466348
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
ethyl 2-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-6-carboxylate
CID 68815467
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 143054663
N-hydroxy-7-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]heptanamide
CID 71616935
N-hydroxy-4-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butanamide
CID 71616709
2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
CID 11755614
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-oxothiophene-2-carboxamide
CID 89171629
N-hydroxy-8-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-8-oxooctanamide
CID 157095786
N-hydroxy-8-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenyl]-8-oxooctanamide
CID 157444540

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide?
The IUPAC name of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide (CID 11315993) is 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide.
What is the SMILES notation for 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide?
The canonical SMILES for 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide is CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N(C)C)o1.
What is the InChIKey of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide?
The InChIKey is MPDVTNXXSDPSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4/c1-9-25(10-2,22-14-13-20(30-22)23(28)26(7)8)18-11-12-19(17(3)15-18)29-16-21(27)24(4,5)6/h11-15,21,27H,9-10,16H2,1-8H3.
What are the key properties of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide?
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide has a molecular weight of 415.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N,N-dimethylfuran-2-carboxamide is sourced from PubChem (CID 11315993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).