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

C27H27NO3 — CID 163347414

IUPACN-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc(C)c2c(C)c(C(=O)NCc3ccc(Oc4ccc(C)c(C)c4)cc3)oc2c1
InChIInChI=1S/C27H27NO3/c1-16-12-19(4)25-20(5)26(31-24(25)13-16)27(29)28-15-21-7-10-22(11-8-21)30-23-9-6-17(2)18(3)14-23/h6-14H,15H2,1-5H3,(H,28,29)
InChIKeyYKWWHHYINUUZAE-UHFFFAOYSA-N
MW413.52 g/mol
LogP6.70
Rot. Bonds5

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

N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 163347414) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
PubChem CID163347414
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC NameN-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc(C)c2c(C)c(C(=O)NCc3ccc(Oc4ccc(C)c(C)c4)cc3)oc2c1
InChIInChI=1S/C27H27NO3/c1-16-12-19(4)25-20(5)26(31-24(25)13-16)27(29)28-15-21-7-10-22(11-8-21)30-23-9-6-17(2)18(3)14-23/h6-14H,15H2,1-5H3,(H,28,29)
InChIKeyYKWWHHYINUUZAE-UHFFFAOYSA-N
XLogP6.70
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

3,4,6-trimethyl-N-[[4-(4-propan-2-ylphenoxy)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 163347668
3,4,6-trimethyl-N-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 986536
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-[[4-(diethylaminomethyl)phenyl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8948017
3,4,6-trimethyl-N-(8-propoxyquinolin-5-yl)-1-benzofuran-2-carboxamide
CID 39867526
N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 17012280
1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 73388283
5-methoxy-3-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 55659157

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide (CID 163347414) is N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide is Cc1cc(C)c2c(C)c(C(=O)NCc3ccc(Oc4ccc(C)c(C)c4)cc3)oc2c1.
What is the InChIKey of N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide?
The InChIKey is YKWWHHYINUUZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-16-12-19(4)25-20(5)26(31-24(25)13-16)27(29)28-15-21-7-10-22(11-8-21)30-23-9-6-17(2)18(3)14-23/h6-14H,15H2,1-5H3,(H,28,29).
What are the key properties of N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide?
N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dimethylphenoxy)phenyl]methyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 163347414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).