3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide

C28H29NO3 — CID 163347668

IUPAC3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(C)c2c(C)c(C(=O)NCc3ccc(Oc4ccc(C(C)C)cc4)cc3)oc2c1
InChIInChI=1S/C28H29NO3/c1-17(2)22-8-12-24(13-9-22)31-23-10-6-21(7-11-23)16-29-28(30)27-20(5)26-19(4)14-18(3)15-25(26)32-27/h6-15,17H,16H2,1-5H3,(H,29,30)
InChIKeyKJJIBJMDIXXVAA-UHFFFAOYSA-N
MW427.54 g/mol
LogP7.20
Rot. Bonds6

About 3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide

3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 163347668) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID163347668
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(C)c2c(C)c(C(=O)NCc3ccc(Oc4ccc(C(C)C)cc4)cc3)oc2c1
InChIInChI=1S/C28H29NO3/c1-17(2)22-8-12-24(13-9-22)31-23-10-6-21(7-11-23)16-29-28(30)27-20(5)26-19(4)14-18(3)15-25(26)32-27/h6-15,17H,16H2,1-5H3,(H,29,30)
InChIKeyKJJIBJMDIXXVAA-UHFFFAOYSA-N
XLogP7.20
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 163347414
3,4,6-trimethyl-N-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 986536
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 35575488
3,5,7-trimethyl-N-[(4-phenoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 163347487
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 43843401
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 52985362
3,4,6-trimethyl-N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 35573005
3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 35345195
N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 17012280
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
1-[(4-methylphenyl)methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880583
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5,7-dimethyl-4-oxochromene-2-carboxamide
CID 43843761

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 163347668) is 3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide is Cc1cc(C)c2c(C)c(C(=O)NCc3ccc(Oc4ccc(C(C)C)cc4)cc3)oc2c1.
What is the InChIKey of 3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is KJJIBJMDIXXVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-17(2)22-8-12-24(13-9-22)31-23-10-6-21(7-11-23)16-29-28(30)27-20(5)26-19(4)14-18(3)15-25(26)32-27/h6-15,17H,16H2,1-5H3,(H,29,30).
What are the key properties of 3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide?
3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 427.54 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 163347668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).