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

C24H27N3O4 — CID 55772960

IUPACN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCOc1cccc(C(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c2nccn2C)c1
InChIInChI=1S/C24H27N3O4/c1-14-19-17(28)12-24(2,3)13-18(19)31-21(14)23(29)26-20(22-25-9-10-27(22)4)15-7-6-8-16(11-15)30-5/h6-11,20H,12-13H2,1-5H3,(H,26,29)
InChIKeyVOXPIKSJWFZOGD-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.00
Rot. Bonds5

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

N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 55772960) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID55772960
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCOc1cccc(C(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c2nccn2C)c1
InChIInChI=1S/C24H27N3O4/c1-14-19-17(28)12-24(2,3)13-18(19)31-21(14)23(29)26-20(22-25-9-10-27(22)4)15-7-6-8-16(11-15)30-5/h6-11,20H,12-13H2,1-5H3,(H,26,29)
InChIKeyVOXPIKSJWFZOGD-UHFFFAOYSA-N
XLogP4.00
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55773118
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]furan-2-carboxamide
CID 51269162
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 55453555
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163
3-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 51259902
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 51269183
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methylcyclopropane-1-carboxamide
CID 51269204
7-bromo-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 55685720
(3R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylmorpholine-4-carboxamide
CID 95124296
3-acetamido-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923239
2,4-dichloro-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 51269170
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 55772960) is N-[(3-methoxyphenyl)-(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-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is COc1cccc(C(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c2nccn2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is VOXPIKSJWFZOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-14-19-17(28)12-24(2,3)13-18(19)31-21(14)23(29)26-20(22-25-9-10-27(22)4)15-7-6-8-16(11-15)30-5/h6-11,20H,12-13H2,1-5H3,(H,26,29).
What are the key properties of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55772960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).