N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide

C22H20N6O3 — CID 165414971

IUPACN-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1cc2[nH]c(-c3ccccc3)nc2cc1NC(=O)c1ccnnc1
InChIInChI=1S/C22H20N6O3/c1-31-10-9-23-22(30)16-11-18-19(27-20(26-18)14-5-3-2-4-6-14)12-17(16)28-21(29)15-7-8-24-25-13-15/h2-8,11-13H,9-10H2,1H3,(H,23,30)(H,26,27)(H,28,29)
InChIKeySPOUDPKVDSOAIC-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.65
Rot. Bonds7

About N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide

N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide (PubChem CID 165414971) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide
PubChem CID165414971
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1cc2[nH]c(-c3ccccc3)nc2cc1NC(=O)c1ccnnc1
InChIInChI=1S/C22H20N6O3/c1-31-10-9-23-22(30)16-11-18-19(27-20(26-18)14-5-3-2-4-6-14)12-17(16)28-21(29)15-7-8-24-25-13-15/h2-8,11-13H,9-10H2,1H3,(H,23,30)(H,26,27)(H,28,29)
InChIKeySPOUDPKVDSOAIC-UHFFFAOYSA-N
XLogP2.65
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide (CID 165414971) is N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide is COCCNC(=O)c1cc2[nH]c(-c3ccccc3)nc2cc1NC(=O)c1ccnnc1.
What is the InChIKey of N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide?
The InChIKey is SPOUDPKVDSOAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-31-10-9-23-22(30)16-11-18-19(27-20(26-18)14-5-3-2-4-6-14)12-17(16)28-21(29)15-7-8-24-25-13-15/h2-8,11-13H,9-10H2,1H3,(H,23,30)(H,26,27)(H,28,29).
What are the key properties of N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide?
N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 165414971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).