N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C25H29N3O5 — CID 55773118

IUPACN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCOc1cc(OC)cc(C(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c2nccn2C)c1
InChIInChI=1S/C25H29N3O5/c1-14-20-18(29)12-25(2,3)13-19(20)33-22(14)24(30)27-21(23-26-7-8-28(23)4)15-9-16(31-5)11-17(10-15)32-6/h7-11,21H,12-13H2,1-6H3,(H,27,30)
InChIKeyPPMFDWWLOSWNCV-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.01
Rot. Bonds6

About N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 55773118) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID55773118
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC NameN-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCOc1cc(OC)cc(C(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c2nccn2C)c1
InChIInChI=1S/C25H29N3O5/c1-14-20-18(29)12-25(2,3)13-19(20)33-22(14)24(30)27-21(23-26-7-8-28(23)4)15-9-16(31-5)11-17(10-15)32-6/h7-11,21H,12-13H2,1-6H3,(H,27,30)
InChIKeyPPMFDWWLOSWNCV-UHFFFAOYSA-N
XLogP4.01
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55772960
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbenzamide
CID 18151112
2-bromo-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 55457676
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzamide
CID 51273493
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 55456982
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylthiophene-2-carboxamide
CID 51273479
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 47015013
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 51273477
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5-dimethylthiophene-2-carboxamide
CID 86912462
1-[(3,5-dimethoxyphenyl)methyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55910496
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119838058
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 18226485

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 55773118) is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is COc1cc(OC)cc(C(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c2nccn2C)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is PPMFDWWLOSWNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-14-20-18(29)12-25(2,3)13-19(20)33-22(14)24(30)27-21(23-26-7-8-28(23)4)15-9-16(31-5)11-17(10-15)32-6/h7-11,21H,12-13H2,1-6H3,(H,27,30).
What are the key properties of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55773118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).