N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid

C23H25N3O4 — CID 154911542

IUPACN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid
SMILESCc1nc(-c2cccc(C(=O)N(C)CC3Cc4ccccc4O3)c2)c(C)[nH]1.O=CO
InChIInChI=1S/C22H23N3O2.CH2O2/c1-14-21(24-15(2)23-14)17-8-6-9-18(11-17)22(26)25(3)13-19-12-16-7-4-5-10-20(16)27-19;2-1-3/h4-11,19H,12-13H2,1-3H3,(H,23,24);1H,(H,2,3)
InChIKeyZZJHQFOJZBASFD-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.47
Rot. Bonds4

About N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid (PubChem CID 154911542) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid
PubChem CID154911542
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid
SMILESCc1nc(-c2cccc(C(=O)N(C)CC3Cc4ccccc4O3)c2)c(C)[nH]1.O=CO
InChIInChI=1S/C22H23N3O2.CH2O2/c1-14-21(24-15(2)23-14)17-8-6-9-18(11-17)22(26)25(3)13-19-12-16-7-4-5-10-20(16)27-19;2-1-3/h4-11,19H,12-13H2,1-3H3,(H,23,24);1H,(H,2,3)
InChIKeyZZJHQFOJZBASFD-UHFFFAOYSA-N
XLogP3.47
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid (CID 154911542) is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid is Cc1nc(-c2cccc(C(=O)N(C)CC3Cc4ccccc4O3)c2)c(C)[nH]1.O=CO.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid?
The InChIKey is ZZJHQFOJZBASFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.CH2O2/c1-14-21(24-15(2)23-14)17-8-6-9-18(11-17)22(26)25(3)13-19-12-16-7-4-5-10-20(16)27-19;2-1-3/h4-11,19H,12-13H2,1-3H3,(H,23,24);1H,(H,2,3).
What are the key properties of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid?
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid has a molecular weight of 407.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2,5-dimethyl-1H-imidazol-4-yl)-N-methylbenzamide;formic acid is sourced from PubChem (CID 154911542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).