2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

C26H22N4O2 — CID 5274476

IUPAC2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(-c4cc(=O)c5ccccc5o4)cc3)[nH]c2c1
InChIInChI=1S/C26H22N4O2/c1-15(2)28-25(27)18-11-12-20-21(13-18)30-26(29-20)17-9-7-16(8-10-17)24-14-22(31)19-5-3-4-6-23(19)32-24/h3-15H,1-2H3,(H2,27,28)(H,29,30)
InChIKeyGNBYIKZQFVLIQE-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.12
Rot. Bonds4

About 2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 5274476) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
PubChem CID5274476
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(-c4cc(=O)c5ccccc5o4)cc3)[nH]c2c1
InChIInChI=1S/C26H22N4O2/c1-15(2)28-25(27)18-11-12-20-21(13-18)30-26(29-20)17-9-7-16(8-10-17)24-14-22(31)19-5-3-4-6-23(19)32-24/h3-15H,1-2H3,(H2,27,28)(H,29,30)
InChIKeyGNBYIKZQFVLIQE-UHFFFAOYSA-N
XLogP5.12
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 5274476) is 2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is CC(C)/N=C(\N)c1ccc2nc(-c3ccc(-c4cc(=O)c5ccccc5o4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The InChIKey is GNBYIKZQFVLIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-15(2)28-25(27)18-11-12-20-21(13-18)30-26(29-20)17-9-7-16(8-10-17)24-14-22(31)19-5-3-4-6-23(19)32-24/h3-15H,1-2H3,(H2,27,28)(H,29,30).
What are the key properties of 2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 422.49 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxochromen-2-yl)phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 5274476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).