1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide

C18H23N5O3 — CID 70709494

IUPAC1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(C)c3)ccc21
InChIInChI=1S/C18H23N5O3/c1-4-26-8-7-23-16-6-5-14(9-15(16)20-18(23)25)17(24)21(2)11-13-10-19-22(3)12-13/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,20,25)
InChIKeyAITQAAGRKZHSFH-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.37
Rot. Bonds7

About 1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide

1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 70709494) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID70709494
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(C)c3)ccc21
InChIInChI=1S/C18H23N5O3/c1-4-26-8-7-23-16-6-5-14(9-15(16)20-18(23)25)17(24)21(2)11-13-10-19-22(3)12-13/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,20,25)
InChIKeyAITQAAGRKZHSFH-UHFFFAOYSA-N
XLogP1.37
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
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 1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of 1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide (CID 70709494) is 1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide is CCOCCn1c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(C)c3)ccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is AITQAAGRKZHSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-4-26-8-7-23-16-6-5-14(9-15(16)20-18(23)25)17(24)21(2)11-13-10-19-22(3)12-13/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,20,25).
What are the key properties of 1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 70709494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).