N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide

C26H26N2O3 — CID 46944037

IUPACN-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)NCc3ccc(N(C)C)cc3)c3occc23)c(C)c1
InChIInChI=1S/C26H26N2O3/c1-17-15-20(30-4)9-10-21(17)22-11-12-24(25-23(22)13-14-31-25)26(29)27-16-18-5-7-19(8-6-18)28(2)3/h5-15H,16H2,1-4H3,(H,27,29)
InChIKeyDPHXYKNWHYUTSG-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.41
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide (PubChem CID 46944037) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide
PubChem CID46944037
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)NCc3ccc(N(C)C)cc3)c3occc23)c(C)c1
InChIInChI=1S/C26H26N2O3/c1-17-15-20(30-4)9-10-21(17)22-11-12-24(25-23(22)13-14-31-25)26(29)27-16-18-5-7-19(8-6-18)28(2)3/h5-15H,16H2,1-4H3,(H,27,29)
InChIKeyDPHXYKNWHYUTSG-UHFFFAOYSA-N
XLogP5.41
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide (CID 46944037) is N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide is COc1ccc(-c2ccc(C(=O)NCc3ccc(N(C)C)cc3)c3occc23)c(C)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide?
The InChIKey is DPHXYKNWHYUTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17-15-20(30-4)9-10-21(17)22-11-12-24(25-23(22)13-14-31-25)26(29)27-16-18-5-7-19(8-6-18)28(2)3/h5-15H,16H2,1-4H3,(H,27,29).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-4-(4-methoxy-2-methylphenyl)-1-benzofuran-7-carboxamide is sourced from PubChem (CID 46944037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).